REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3f07_1_C DATA FIRST_RESID 13 DATA SEQUENCE SLVPVYIYSP EYVSMCDSLA KIPKRASMVH SLIEAYALHK QMRIVKPKVA DATA SEQUENCE SMEEMATFHT DAYLQHLQKV SXXXXXXXXX XXXXXXXXXX XXXXXIFDYA DATA SEQUENCE AAIGGATITA AQCLIDGMCK VAINWSGGWH HAKKDEASGF CYLNDAVLGI DATA SEQUENCE LRLRRKFERI LYVDLDLHHG DGVEDAFSFT SKVMTVSLHK FSPGFFPGTG DATA SEQUENCE DVSDVGLGKG RYYSVNVPIQ DGIQDEKYYQ ICESVLKEVY QAFNPKAVVL DATA SEQUENCE QLGADTIAGD PMCSFNMTPV GIGKCLKYIL QWQLATLILG GGGYNLANTA DATA SEQUENCE RCWTYLTGVI LGKTLSSEIP DHEFFTAYGP DYVLEITPSC RPDRNEPHRI DATA SEQUENCE QQILNYIKGN LKHV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 13 S HA 0.000 nan 4.470 nan 0.000 0.327 13 S C 0.000 174.607 174.600 0.011 0.000 1.055 13 S CA 0.000 58.207 58.200 0.012 0.000 1.107 13 S CB 0.000 63.206 63.200 0.011 0.000 0.593 14 L N 1.070 122.297 121.223 0.007 0.000 2.616 14 L HA 0.441 4.803 4.340 0.037 0.000 0.229 14 L C 0.595 177.465 176.870 0.000 0.000 1.110 14 L CA 0.434 55.276 54.840 0.003 0.000 0.884 14 L CB 0.090 42.150 42.059 0.002 0.000 1.115 14 L HN 0.432 nan 8.230 nan 0.000 0.481 15 V N 2.158 122.075 119.914 0.004 0.000 2.530 15 V HA 0.333 4.475 4.120 0.037 0.000 0.282 15 V C -2.041 174.058 176.094 0.008 0.000 1.048 15 V CA -1.677 60.627 62.300 0.006 0.000 0.997 15 V CB 1.271 33.100 31.823 0.011 0.000 0.987 15 V HN 0.049 nan 8.190 nan 0.000 0.477 16 P HA 0.185 nan 4.420 nan 0.000 0.271 16 P C -1.019 176.301 177.300 0.034 0.000 1.218 16 P CA -0.060 63.043 63.100 0.006 0.000 0.780 16 P CB 0.695 32.392 31.700 -0.006 0.000 0.901 17 V N 4.096 124.026 119.914 0.028 0.000 2.383 17 V HA 0.112 4.254 4.120 0.037 0.000 0.275 17 V C -0.457 175.694 176.094 0.096 0.000 1.036 17 V CA -0.243 62.087 62.300 0.049 0.000 0.889 17 V CB 0.247 32.074 31.823 0.007 0.000 0.985 17 V HN 0.417 nan 8.190 nan 0.000 0.459 18 Y N 6.545 126.844 120.300 -0.002 0.000 2.841 18 Y HA 0.522 5.094 4.550 0.037 0.000 0.329 18 Y C -0.007 175.925 175.900 0.055 0.000 1.062 18 Y CA -1.714 56.398 58.100 0.020 0.000 1.281 18 Y CB 0.416 38.931 38.460 0.092 0.000 1.147 18 Y HN 0.551 nan 8.280 nan 0.000 0.521 19 I N 7.067 127.497 120.570 -0.233 0.000 2.845 19 I HA -0.042 4.150 4.170 0.037 0.000 0.290 19 I C -0.497 175.361 176.117 -0.433 0.000 1.202 19 I CA 0.881 61.998 61.300 -0.305 0.000 1.406 19 I CB -0.917 36.900 38.000 -0.304 0.000 1.383 19 I HN 0.578 nan 8.210 nan 0.000 0.549 20 Y N 5.407 125.442 120.300 -0.442 0.000 2.592 20 Y HA 0.647 5.219 4.550 0.037 0.000 0.334 20 Y C -0.921 174.871 175.900 -0.180 0.000 1.136 20 Y CA -1.011 56.872 58.100 -0.361 0.000 1.042 20 Y CB 1.708 39.866 38.460 -0.504 0.000 1.325 20 Y HN 0.462 nan 8.280 nan 0.000 0.457 21 S N 6.066 120.746 115.700 -1.699 0.000 2.581 21 S HA 0.304 4.796 4.470 0.037 0.000 0.306 21 S C -2.717 171.281 174.600 -1.004 0.000 1.080 21 S CA -0.580 56.930 58.200 -1.150 0.000 0.925 21 S CB 1.496 64.416 63.200 -0.465 0.000 1.128 21 S HN 0.492 nan 8.310 nan 0.000 0.451 22 P HA -0.169 nan 4.420 nan 0.000 0.217 22 P C 0.889 178.141 177.300 -0.080 0.000 1.148 22 P CA 1.541 64.559 63.100 -0.136 0.000 0.834 22 P CB 0.182 31.926 31.700 0.073 0.000 0.783 23 E N -0.821 119.319 120.200 -0.099 0.000 2.051 23 E HA -0.189 4.184 4.350 0.037 0.000 0.192 23 E C 2.153 178.743 176.600 -0.018 0.000 0.991 23 E CA 1.030 57.408 56.400 -0.035 0.000 0.799 23 E CB -1.484 28.196 29.700 -0.034 0.000 0.748 23 E HN 0.281 nan 8.360 nan 0.000 0.449 24 Y N 0.997 121.172 120.300 -0.208 0.000 2.128 24 Y HA -0.245 4.327 4.550 0.037 0.000 0.284 24 Y C 2.092 177.904 175.900 -0.147 0.000 1.154 24 Y CA 1.208 59.184 58.100 -0.207 0.000 1.149 24 Y CB -0.519 37.768 38.460 -0.287 0.000 0.976 24 Y HN -0.116 nan 8.280 nan 0.000 0.505 25 V N -0.698 119.099 119.914 -0.196 0.000 2.332 25 V HA -0.323 3.819 4.120 0.037 0.000 0.248 25 V C 2.460 178.500 176.094 -0.090 0.000 1.055 25 V CA 2.139 64.347 62.300 -0.153 0.000 1.038 25 V CB -1.056 30.812 31.823 0.074 0.000 0.651 25 V HN 0.395 nan 8.190 nan 0.000 0.450 26 S N -0.406 115.278 115.700 -0.026 0.000 2.368 26 S HA -0.259 4.233 4.470 0.037 0.000 0.225 26 S C 1.925 176.527 174.600 0.004 0.000 1.030 26 S CA 2.122 60.335 58.200 0.023 0.000 0.999 26 S CB -0.427 62.798 63.200 0.042 0.000 0.844 26 S HN 0.534 nan 8.310 nan 0.000 0.459 27 M N 1.643 121.213 119.600 -0.049 0.000 2.080 27 M HA -0.121 4.381 4.480 0.037 0.000 0.260 27 M C 2.045 178.312 176.300 -0.056 0.000 1.068 27 M CA 1.605 56.882 55.300 -0.039 0.000 1.109 27 M CB -1.026 31.524 32.600 -0.083 0.000 1.342 27 M HN 0.369 nan 8.290 nan 0.000 0.405 28 C N 0.557 119.705 119.300 -0.252 0.000 2.419 28 C HA -0.100 4.382 4.460 0.037 0.000 0.281 28 C C 2.142 177.184 174.990 0.087 0.000 1.336 28 C CA 0.790 59.678 59.018 -0.217 0.000 1.770 28 C CB -1.544 25.935 27.740 -0.435 0.000 1.929 28 C HN 0.560 nan 8.230 nan 0.000 0.509 29 D N 1.197 121.637 120.400 0.066 0.000 2.178 29 D HA -0.088 4.574 4.640 0.037 0.000 0.202 29 D C 2.270 178.671 176.300 0.169 0.000 0.974 29 D CA 1.715 55.785 54.000 0.117 0.000 0.841 29 D CB -0.401 40.461 40.800 0.103 0.000 0.953 29 D HN 0.618 nan 8.370 nan 0.000 0.478 30 S N 0.041 115.860 115.700 0.199 0.000 2.595 30 S HA -0.098 4.394 4.470 0.037 0.000 0.235 30 S C 0.853 175.575 174.600 0.202 0.000 0.974 30 S CA -0.279 58.035 58.200 0.191 0.000 0.942 30 S CB -0.369 62.943 63.200 0.187 0.000 0.766 30 S HN 0.133 nan 8.310 nan 0.000 0.536 31 L N 2.116 123.523 121.223 0.307 0.000 2.410 31 L HA 0.572 4.935 4.340 0.037 0.000 0.273 31 L C 1.223 178.206 176.870 0.189 0.000 1.144 31 L CA -0.037 54.941 54.840 0.230 0.000 0.863 31 L CB -0.125 42.200 42.059 0.443 0.000 1.140 31 L HN 0.187 nan 8.230 nan 0.000 0.463 32 A N 5.048 127.962 122.820 0.157 0.000 1.862 32 A HA -0.284 4.059 4.320 0.037 0.000 0.217 32 A C 2.061 179.731 177.584 0.143 0.000 1.251 32 A CA 2.105 54.233 52.037 0.152 0.000 0.673 32 A CB -0.810 18.297 19.000 0.178 0.000 0.843 32 A HN 0.883 nan 8.150 nan 0.000 0.458 33 K N -0.005 120.486 120.400 0.151 0.000 2.293 33 K HA -0.128 4.214 4.320 0.037 0.000 0.204 33 K C 0.723 177.362 176.600 0.065 0.000 1.045 33 K CA 1.668 57.955 56.287 0.000 0.000 0.933 33 K CB -0.505 31.714 32.500 -0.469 0.000 0.736 33 K HN 0.761 nan 8.250 nan 0.000 0.463 34 I N -2.436 118.210 120.570 0.127 0.000 2.926 34 I HA 0.379 4.572 4.170 0.037 0.000 0.295 34 I C -2.725 173.459 176.117 0.112 0.000 1.463 34 I CA -2.237 59.133 61.300 0.118 0.000 0.892 34 I CB 1.434 39.509 38.000 0.125 0.000 1.874 34 I HN -0.225 nan 8.210 nan 0.000 0.620 35 P HA 0.038 nan 4.420 nan 0.000 0.267 35 P C 0.099 177.442 177.300 0.071 0.000 1.205 35 P CA 0.395 63.552 63.100 0.095 0.000 0.765 35 P CB 1.098 32.850 31.700 0.087 0.000 0.828 36 K N 1.051 121.502 120.400 0.085 0.000 3.529 36 K HA -0.223 4.120 4.320 0.037 0.000 0.313 36 K C 1.519 178.089 176.600 -0.050 0.000 1.316 36 K CA 1.179 57.503 56.287 0.063 0.000 0.988 36 K CB -1.482 31.094 32.500 0.126 0.000 1.252 36 K HN 0.583 nan 8.250 nan 0.000 0.438 37 R N 0.743 121.227 120.500 -0.026 0.000 2.073 37 R HA -0.078 4.284 4.340 0.037 0.000 0.234 37 R C 2.191 178.469 176.300 -0.036 0.000 1.134 37 R CA 1.840 57.899 56.100 -0.069 0.000 0.952 37 R CB -0.216 30.065 30.300 -0.033 0.000 0.850 37 R HN 0.306 nan 8.270 nan 0.000 0.433 38 A N 0.140 122.976 122.820 0.026 0.000 1.917 38 A HA -0.191 4.151 4.320 0.037 0.000 0.219 38 A C 2.242 179.879 177.584 0.090 0.000 1.182 38 A CA 2.137 54.210 52.037 0.060 0.000 0.633 38 A CB -0.637 18.351 19.000 -0.021 0.000 0.819 38 A HN 0.438 nan 8.150 nan 0.000 0.448 39 S N -0.695 115.036 115.700 0.052 0.000 2.355 39 S HA -0.140 4.353 4.470 0.037 0.000 0.222 39 S C 2.038 176.600 174.600 -0.063 0.000 1.031 39 S CA 1.684 59.952 58.200 0.112 0.000 0.993 39 S CB -0.398 62.921 63.200 0.199 0.000 0.859 39 S HN 0.576 nan 8.310 nan 0.000 0.453 40 M N 0.661 119.980 119.600 -0.468 0.000 2.144 40 M HA -0.133 4.370 4.480 0.037 0.000 0.260 40 M C 2.081 178.307 176.300 -0.122 0.000 1.067 40 M CA 1.268 56.179 55.300 -0.650 0.000 1.095 40 M CB -0.606 31.634 32.600 -0.600 0.000 1.365 40 M HN 0.185 nan 8.290 nan 0.000 0.406 41 V N -0.900 118.999 119.914 -0.026 0.000 2.283 41 V HA -0.275 3.868 4.120 0.037 0.000 0.243 41 V C 2.256 178.426 176.094 0.127 0.000 1.039 41 V CA 2.324 64.660 62.300 0.060 0.000 1.016 41 V CB -0.921 30.988 31.823 0.144 0.000 0.650 41 V HN 0.473 nan 8.190 nan 0.000 0.449 42 H N 0.054 119.204 119.070 0.134 0.000 2.352 42 H HA -0.159 4.420 4.556 0.037 0.000 0.299 42 H C 2.549 177.911 175.328 0.056 0.000 1.097 42 H CA 2.018 58.159 56.048 0.156 0.000 1.311 42 H CB -0.329 29.550 29.762 0.195 0.000 1.377 42 H HN 0.330 nan 8.280 nan 0.000 0.504 43 S N -0.826 114.907 115.700 0.054 0.000 2.365 43 S HA -0.147 4.345 4.470 0.037 0.000 0.225 43 S C 2.093 176.641 174.600 -0.086 0.000 1.039 43 S CA 1.370 59.625 58.200 0.092 0.000 1.033 43 S CB -0.523 62.983 63.200 0.509 0.000 0.887 43 S HN 0.423 nan 8.310 nan 0.000 0.447 44 L N 1.254 122.403 121.223 -0.124 0.000 2.156 44 L HA 0.237 4.599 4.340 0.037 0.000 0.208 44 L C 1.902 178.669 176.870 -0.170 0.000 1.095 44 L CA 1.447 56.111 54.840 -0.294 0.000 0.770 44 L CB -0.497 41.448 42.059 -0.191 0.000 0.914 44 L HN 0.378 nan 8.230 nan 0.000 0.439 45 I N -0.728 119.734 120.570 -0.180 0.000 2.493 45 I HA -0.236 3.957 4.170 0.037 0.000 0.254 45 I C 2.358 178.279 176.117 -0.327 0.000 1.160 45 I CA 1.169 62.346 61.300 -0.204 0.000 1.445 45 I CB -0.140 37.741 38.000 -0.198 0.000 1.086 45 I HN 0.404 nan 8.210 nan 0.000 0.433 46 E N 1.105 121.008 120.200 -0.496 0.000 2.112 46 E HA -0.138 4.234 4.350 0.037 0.000 0.190 46 E C 2.300 178.650 176.600 -0.417 0.000 0.979 46 E CA 0.938 56.881 56.400 -0.762 0.000 0.814 46 E CB 0.034 29.279 29.700 -0.758 0.000 0.762 46 E HN 0.438 nan 8.360 nan 0.000 0.460 47 A N -0.140 122.520 122.820 -0.268 0.000 2.019 47 A HA -0.150 4.192 4.320 0.037 0.000 0.219 47 A C 1.286 178.744 177.584 -0.211 0.000 1.164 47 A CA 0.996 52.905 52.037 -0.213 0.000 0.644 47 A CB -0.482 18.329 19.000 -0.315 0.000 0.805 47 A HN 0.391 nan 8.150 nan 0.000 0.449 48 Y N -1.013 119.164 120.300 -0.204 0.000 2.468 48 Y HA 0.417 4.990 4.550 0.038 0.000 0.268 48 Y C 1.415 177.260 175.900 -0.092 0.000 1.177 48 Y CA -0.103 57.920 58.100 -0.129 0.000 1.265 48 Y CB -0.221 38.163 38.460 -0.126 0.000 1.103 48 Y HN 0.410 nan 8.280 nan 0.000 0.522 49 A N 0.424 123.239 122.820 -0.007 0.000 2.364 49 A HA -0.257 4.086 4.320 0.037 0.000 0.288 49 A C 0.929 178.636 177.584 0.205 0.000 1.433 49 A CA 1.006 53.108 52.037 0.108 0.000 0.757 49 A CB -1.908 17.187 19.000 0.158 0.000 1.098 49 A HN 0.662 nan 8.150 nan 0.000 0.380 50 L N -0.824 120.460 121.223 0.101 0.000 2.307 50 L HA -0.022 4.340 4.340 0.037 0.000 0.211 50 L C 2.369 179.301 176.870 0.103 0.000 1.099 50 L CA 1.119 55.993 54.840 0.057 0.000 0.816 50 L CB -0.553 41.475 42.059 -0.051 0.000 0.952 50 L HN 0.927 nan 8.230 nan 0.000 0.455 51 H N -0.301 118.693 119.070 -0.128 0.000 2.390 51 H HA -0.179 4.399 4.556 0.037 0.000 0.298 51 H C 1.798 177.121 175.328 -0.009 0.000 1.106 51 H CA 1.103 57.096 56.048 -0.091 0.000 1.297 51 H CB -0.312 29.428 29.762 -0.037 0.000 1.375 51 H HN 0.231 nan 8.280 nan 0.000 0.509 52 K N 0.590 120.944 120.400 -0.077 0.000 2.211 52 K HA -0.133 4.209 4.320 0.037 0.000 0.204 52 K C 1.712 178.288 176.600 -0.040 0.000 1.047 52 K CA 1.498 57.686 56.287 -0.165 0.000 0.935 52 K CB -0.004 32.424 32.500 -0.119 0.000 0.728 52 K HN 0.588 nan 8.250 nan 0.000 0.452 53 Q N -0.284 119.520 119.800 0.007 0.000 2.280 53 Q HA 0.192 4.554 4.340 0.037 0.000 0.202 53 Q C 0.156 176.162 176.000 0.011 0.000 0.903 53 Q CA 0.063 55.869 55.803 0.006 0.000 0.948 53 Q CB 0.373 29.115 28.738 0.007 0.000 1.058 53 Q HN 0.254 nan 8.270 nan 0.000 0.493 54 M N -0.539 119.077 119.600 0.026 0.000 2.719 54 M HA 0.424 4.926 4.480 0.037 0.000 0.291 54 M C -0.548 175.799 176.300 0.079 0.000 1.264 54 M CA -0.850 54.482 55.300 0.053 0.000 0.811 54 M CB 2.385 35.026 32.600 0.070 0.000 1.756 54 M HN -0.188 nan 8.290 nan 0.000 0.464 55 R N 1.536 122.093 120.500 0.095 0.000 2.215 55 R HA 0.492 4.855 4.340 0.037 0.000 0.337 55 R C -1.455 174.925 176.300 0.134 0.000 1.010 55 R CA -0.596 55.557 56.100 0.088 0.000 0.871 55 R CB 0.290 30.622 30.300 0.054 0.000 1.134 55 R HN 0.477 nan 8.270 nan 0.000 0.477 56 I N 3.983 124.648 120.570 0.158 0.000 2.634 56 I HA 0.106 4.299 4.170 0.037 0.000 0.284 56 I C -0.083 176.087 176.117 0.088 0.000 1.124 56 I CA 0.085 61.500 61.300 0.192 0.000 1.417 56 I CB 1.314 39.471 38.000 0.261 0.000 1.396 56 I HN 0.197 nan 8.210 nan 0.000 0.571 57 V N 5.196 125.128 119.914 0.030 0.000 2.733 57 V HA 0.333 4.475 4.120 0.037 0.000 0.306 57 V C -0.222 175.802 176.094 -0.116 0.000 1.084 57 V CA -1.229 61.048 62.300 -0.039 0.000 0.905 57 V CB 1.906 33.696 31.823 -0.055 0.000 1.010 57 V HN 0.572 nan 8.190 nan 0.000 0.424 58 K N 4.042 124.369 120.400 -0.122 0.000 2.249 58 K HA 0.392 4.734 4.320 0.037 0.000 0.280 58 K C -2.570 173.893 176.600 -0.229 0.000 1.033 58 K CA -1.491 54.683 56.287 -0.188 0.000 0.946 58 K CB 1.046 33.462 32.500 -0.140 0.000 1.005 58 K HN 0.371 nan 8.250 nan 0.000 0.469 59 P HA 0.057 nan 4.420 nan 0.000 0.270 59 P C -1.020 176.126 177.300 -0.256 0.000 1.242 59 P CA -0.213 62.647 63.100 -0.400 0.000 0.768 59 P CB 0.463 31.717 31.700 -0.744 0.000 0.820 60 K N 3.537 123.823 120.400 -0.191 0.000 2.111 60 K HA 0.157 4.500 4.320 0.037 0.000 0.249 60 K C -0.433 176.099 176.600 -0.113 0.000 1.157 60 K CA -0.282 55.930 56.287 -0.125 0.000 1.048 60 K CB -0.817 31.630 32.500 -0.090 0.000 1.498 60 K HN 0.190 nan 8.250 nan 0.000 0.344 61 V N 2.909 122.755 119.914 -0.113 0.000 2.886 61 V HA -0.220 3.922 4.120 0.037 0.000 0.294 61 V C 0.752 176.805 176.094 -0.067 0.000 1.219 61 V CA 0.461 62.705 62.300 -0.093 0.000 1.334 61 V CB -0.736 31.049 31.823 -0.065 0.000 0.828 61 V HN 0.773 nan 8.190 nan 0.000 0.480 62 A N 5.710 128.489 122.820 -0.069 0.000 2.567 62 A HA 0.377 4.720 4.320 0.037 0.000 0.240 62 A C 0.917 178.493 177.584 -0.014 0.000 1.053 62 A CA 0.519 52.535 52.037 -0.034 0.000 0.755 62 A CB 0.029 19.017 19.000 -0.019 0.000 0.978 62 A HN 1.335 nan 8.150 nan 0.000 0.507 63 S N 2.703 118.414 115.700 0.018 0.000 2.603 63 S HA 0.276 4.768 4.470 0.037 0.000 0.268 63 S C 1.076 175.725 174.600 0.082 0.000 1.317 63 S CA 0.210 58.437 58.200 0.046 0.000 1.012 63 S CB 0.543 63.769 63.200 0.043 0.000 0.926 63 S HN 0.919 nan 8.310 nan 0.000 0.539 64 M N 1.099 120.773 119.600 0.124 0.000 2.106 64 M HA -0.128 4.374 4.480 0.037 0.000 0.259 64 M C 1.958 178.342 176.300 0.139 0.000 1.068 64 M CA 2.206 57.613 55.300 0.178 0.000 1.100 64 M CB -1.080 31.623 32.600 0.173 0.000 1.351 64 M HN 0.971 nan 8.290 nan 0.000 0.404 65 E N -0.517 119.743 120.200 0.100 0.000 2.106 65 E HA -0.210 4.162 4.350 0.037 0.000 0.192 65 E C 1.793 178.447 176.600 0.091 0.000 0.984 65 E CA 1.463 57.914 56.400 0.086 0.000 0.806 65 E CB -0.114 29.623 29.700 0.062 0.000 0.750 65 E HN 0.718 nan 8.360 nan 0.000 0.458 66 E N 0.118 120.369 120.200 0.086 0.000 2.047 66 E HA -0.179 4.193 4.350 0.037 0.000 0.191 66 E C 2.194 178.871 176.600 0.128 0.000 0.987 66 E CA 1.358 57.810 56.400 0.087 0.000 0.799 66 E CB -0.101 29.636 29.700 0.061 0.000 0.752 66 E HN 0.368 nan 8.360 nan 0.000 0.449 67 M N 0.470 120.160 119.600 0.150 0.000 2.213 67 M HA -0.118 4.384 4.480 0.037 0.000 0.263 67 M C 2.289 178.759 176.300 0.283 0.000 1.062 67 M CA 1.174 56.615 55.300 0.235 0.000 1.105 67 M CB -0.186 32.544 32.600 0.218 0.000 1.385 67 M HN 0.066 nan 8.290 nan 0.000 0.417 68 A N 0.287 123.232 122.820 0.208 0.000 2.239 68 A HA -0.064 4.278 4.320 0.037 0.000 0.209 68 A C 2.030 179.696 177.584 0.137 0.000 1.171 68 A CA 1.497 53.641 52.037 0.179 0.000 0.768 68 A CB -1.091 17.988 19.000 0.133 0.000 0.790 68 A HN 0.610 nan 8.150 nan 0.000 0.478 69 T N -4.996 109.648 114.554 0.150 0.000 3.113 69 T HA 0.045 4.417 4.350 0.037 0.000 0.263 69 T C 0.963 175.760 174.700 0.162 0.000 1.143 69 T CA 1.306 63.482 62.100 0.126 0.000 1.090 69 T CB -0.274 68.664 68.868 0.118 0.000 0.922 69 T HN 0.511 nan 8.240 nan 0.000 0.521 70 F N 0.283 120.218 119.950 -0.025 0.000 2.764 70 F HA 0.371 4.921 4.527 0.039 0.000 0.342 70 F C 0.181 175.868 175.800 -0.188 0.000 0.873 70 F CA -0.792 57.115 58.000 -0.155 0.000 1.086 70 F CB 0.664 39.508 39.000 -0.259 0.000 0.937 70 F HN 0.094 nan 8.300 nan 0.000 0.623 71 H N 1.713 120.728 119.070 -0.092 0.000 2.467 71 H HA 0.338 4.917 4.556 0.037 0.000 0.331 71 H C 0.268 175.588 175.328 -0.013 0.000 1.120 71 H CA 0.305 56.279 56.048 -0.123 0.000 1.270 71 H CB 1.446 31.327 29.762 0.199 0.000 1.466 71 H HN 0.118 nan 8.280 nan 0.000 0.504 72 T N -0.221 114.402 114.554 0.114 0.000 2.926 72 T HA -0.025 4.348 4.350 0.037 0.000 0.307 72 T C 0.793 175.590 174.700 0.161 0.000 1.059 72 T CA -0.487 61.671 62.100 0.096 0.000 1.122 72 T CB 0.634 69.544 68.868 0.069 0.000 0.972 72 T HN 0.396 nan 8.240 nan 0.000 0.545 73 D N 2.065 122.527 120.400 0.103 0.000 2.117 73 D HA -0.017 4.645 4.640 0.037 0.000 0.197 73 D C 2.381 178.731 176.300 0.084 0.000 0.987 73 D CA 1.709 55.763 54.000 0.090 0.000 0.829 73 D CB -0.577 40.255 40.800 0.054 0.000 0.961 73 D HN 0.763 nan 8.370 nan 0.000 0.460 74 A N 0.120 122.990 122.820 0.083 0.000 1.903 74 A HA -0.288 4.055 4.320 0.037 0.000 0.219 74 A C 2.159 179.823 177.584 0.135 0.000 1.191 74 A CA 1.728 53.813 52.037 0.080 0.000 0.638 74 A CB -1.147 17.893 19.000 0.068 0.000 0.823 74 A HN 0.413 nan 8.150 nan 0.000 0.451 75 Y N 0.288 120.629 120.300 0.069 0.000 2.109 75 Y HA -0.100 4.473 4.550 0.037 0.000 0.285 75 Y C 2.040 178.002 175.900 0.102 0.000 1.131 75 Y CA 1.715 59.875 58.100 0.100 0.000 1.121 75 Y CB -0.587 37.923 38.460 0.083 0.000 0.987 75 Y HN 0.198 nan 8.280 nan 0.000 0.495 76 L N 0.166 121.343 121.223 -0.076 0.000 2.081 76 L HA -0.321 4.042 4.340 0.037 0.000 0.212 76 L C 2.505 179.289 176.870 -0.143 0.000 1.080 76 L CA 1.845 56.640 54.840 -0.075 0.000 0.754 76 L CB -0.651 41.506 42.059 0.164 0.000 0.893 76 L HN 0.385 nan 8.230 nan 0.000 0.433 77 Q N -1.325 118.412 119.800 -0.105 0.000 2.049 77 Q HA -0.229 4.134 4.340 0.037 0.000 0.198 77 Q C 2.194 178.108 176.000 -0.143 0.000 0.971 77 Q CA 1.474 57.190 55.803 -0.145 0.000 0.833 77 Q CB -0.294 28.408 28.738 -0.061 0.000 0.896 77 Q HN 0.606 nan 8.270 nan 0.000 0.434 78 H N 0.773 119.732 119.070 -0.185 0.000 2.387 78 H HA -0.092 4.486 4.556 0.037 0.000 0.299 78 H C 2.153 177.350 175.328 -0.218 0.000 1.090 78 H CA 0.875 56.827 56.048 -0.160 0.000 1.332 78 H CB 0.094 29.805 29.762 -0.084 0.000 1.386 78 H HN 0.219 nan 8.280 nan 0.000 0.516 79 L N 0.680 121.640 121.223 -0.439 0.000 2.131 79 L HA -0.201 4.162 4.340 0.037 0.000 0.210 79 L C 2.721 179.409 176.870 -0.303 0.000 1.092 79 L CA 1.368 55.941 54.840 -0.444 0.000 0.759 79 L CB -0.267 41.514 42.059 -0.463 0.000 0.903 79 L HN 0.413 nan 8.230 nan 0.000 0.435 80 Q N -0.061 119.477 119.800 -0.437 0.000 1.990 80 Q HA -0.242 4.121 4.340 0.037 0.000 0.200 80 Q C 2.092 177.882 176.000 -0.350 0.000 0.980 80 Q CA 1.789 57.194 55.803 -0.664 0.000 0.832 80 Q CB 0.055 28.220 28.738 -0.955 0.000 0.897 80 Q HN 0.435 nan 8.270 nan 0.000 0.427 81 K N 0.057 120.302 120.400 -0.257 0.000 1.990 81 K HA -0.255 4.087 4.320 0.037 0.000 0.225 81 K C 2.144 178.658 176.600 -0.145 0.000 1.053 81 K CA 2.413 58.610 56.287 -0.149 0.000 0.982 81 K CB -1.149 31.321 32.500 -0.051 0.000 0.734 81 K HN 0.342 nan 8.250 nan 0.000 0.448 82 V N 0.125 119.928 119.914 -0.186 0.000 2.313 82 V HA -0.277 3.865 4.120 0.037 0.000 0.253 82 V C 1.612 177.623 176.094 -0.139 0.000 1.070 82 V CA 1.942 64.136 62.300 -0.176 0.000 1.057 82 V CB -0.856 30.797 31.823 -0.284 0.000 0.653 82 V HN 0.377 nan 8.190 nan 0.000 0.450 109 F N 3.682 123.603 119.950 -0.049 0.000 2.118 109 F HA 0.075 4.625 4.527 0.038 0.000 0.293 109 F C 2.080 177.919 175.800 0.065 0.000 1.102 109 F CA 2.169 60.157 58.000 -0.020 0.000 1.247 109 F CB -0.104 38.860 39.000 -0.059 0.000 1.017 109 F HN -0.003 nan 8.300 nan 0.000 0.475 110 D N -0.673 119.780 120.400 0.087 0.000 2.182 110 D HA -0.260 4.402 4.640 0.037 0.000 0.201 110 D C 2.016 178.322 176.300 0.011 0.000 0.986 110 D CA 1.532 55.534 54.000 0.003 0.000 0.847 110 D CB -0.863 39.996 40.800 0.098 0.000 0.942 110 D HN 0.433 nan 8.370 nan 0.000 0.467 111 Y N 2.068 122.354 120.300 -0.023 0.000 2.049 111 Y HA -0.263 4.310 4.550 0.038 0.000 0.277 111 Y C 2.473 178.396 175.900 0.037 0.000 1.143 111 Y CA 2.231 60.350 58.100 0.032 0.000 1.115 111 Y CB -0.415 38.091 38.460 0.077 0.000 0.975 111 Y HN -0.037 nan 8.280 nan 0.000 0.487 112 A N 0.941 123.934 122.820 0.287 0.000 1.842 112 A HA -0.281 4.061 4.320 0.037 0.000 0.217 112 A C 2.460 180.024 177.584 -0.033 0.000 1.206 112 A CA 2.781 54.936 52.037 0.196 0.000 0.630 112 A CB -1.857 17.222 19.000 0.132 0.000 0.839 112 A HN 0.760 nan 8.150 nan 0.000 0.447 113 A N -0.466 122.207 122.820 -0.244 0.000 1.940 113 A HA -0.039 4.303 4.320 0.037 0.000 0.221 113 A C 2.530 180.038 177.584 -0.127 0.000 1.190 113 A CA 2.994 54.880 52.037 -0.252 0.000 0.647 113 A CB -1.231 17.509 19.000 -0.433 0.000 0.821 113 A HN 1.353 nan 8.150 nan 0.000 0.457 114 A N -0.320 122.443 122.820 -0.096 0.000 1.865 114 A HA -0.101 4.241 4.320 0.037 0.000 0.217 114 A C 2.184 179.775 177.584 0.011 0.000 1.191 114 A CA 1.631 53.651 52.037 -0.028 0.000 0.623 114 A CB -0.588 18.428 19.000 0.027 0.000 0.826 114 A HN 0.528 nan 8.150 nan 0.000 0.444 115 I N -0.575 120.001 120.570 0.011 0.000 2.133 115 I HA -0.176 4.016 4.170 0.037 0.000 0.238 115 I C 2.795 178.884 176.117 -0.047 0.000 1.074 115 I CA 1.175 62.483 61.300 0.014 0.000 1.342 115 I CB -0.883 37.023 38.000 -0.157 0.000 1.053 115 I HN 0.405 nan 8.210 nan 0.000 0.404 116 G N 0.547 109.340 108.800 -0.012 0.000 2.469 116 G HA2 -0.240 3.742 3.960 0.037 0.000 0.220 116 G HA3 -0.240 3.742 3.960 0.037 0.000 0.220 116 G C 1.658 176.535 174.900 -0.037 0.000 1.136 116 G CA 1.020 46.129 45.100 0.015 0.000 0.759 116 G HN 0.528 nan 8.290 nan 0.000 0.562 117 G N 1.080 109.833 108.800 -0.078 0.000 2.414 117 G HA2 0.055 4.037 3.960 0.037 0.000 0.215 117 G HA3 0.055 4.037 3.960 0.037 0.000 0.215 117 G C 2.102 176.899 174.900 -0.172 0.000 1.188 117 G CA 1.571 46.605 45.100 -0.110 0.000 0.783 117 G HN 0.662 nan 8.290 nan 0.000 0.537 118 A N 0.384 123.038 122.820 -0.277 0.000 1.884 118 A HA -0.136 4.206 4.320 0.037 0.000 0.219 118 A C 2.521 179.962 177.584 -0.238 0.000 1.197 118 A CA 2.801 54.603 52.037 -0.391 0.000 0.637 118 A CB -1.268 17.337 19.000 -0.659 0.000 0.827 118 A HN 0.316 nan 8.150 nan 0.000 0.450 119 T N 0.116 114.572 114.554 -0.164 0.000 2.759 119 T HA -0.102 4.271 4.350 0.037 0.000 0.269 119 T C 1.764 176.413 174.700 -0.085 0.000 1.042 119 T CA 1.536 63.566 62.100 -0.116 0.000 1.140 119 T CB -0.427 68.396 68.868 -0.074 0.000 0.864 119 T HN 0.438 nan 8.240 nan 0.000 0.455 120 I N 0.896 121.423 120.570 -0.071 0.000 2.252 120 I HA -0.167 4.026 4.170 0.037 0.000 0.245 120 I C 2.717 178.800 176.117 -0.055 0.000 1.102 120 I CA 1.047 62.322 61.300 -0.042 0.000 1.385 120 I CB -0.616 37.368 38.000 -0.027 0.000 1.064 120 I HN 0.228 nan 8.210 nan 0.000 0.414 121 T N 0.875 115.373 114.554 -0.094 0.000 2.652 121 T HA -0.221 4.151 4.350 0.037 0.000 0.267 121 T C 2.107 176.758 174.700 -0.083 0.000 1.039 121 T CA 1.624 63.666 62.100 -0.097 0.000 1.153 121 T CB -0.420 68.359 68.868 -0.149 0.000 0.863 121 T HN 0.486 nan 8.240 nan 0.000 0.428 122 A N 1.629 124.385 122.820 -0.106 0.000 1.903 122 A HA -0.073 4.269 4.320 0.037 0.000 0.219 122 A C 2.650 180.205 177.584 -0.049 0.000 1.191 122 A CA 2.361 54.342 52.037 -0.093 0.000 0.638 122 A CB -1.287 17.638 19.000 -0.125 0.000 0.823 122 A HN 0.554 nan 8.150 nan 0.000 0.451 123 A N -1.972 120.829 122.820 -0.033 0.000 1.933 123 A HA -0.183 4.160 4.320 0.037 0.000 0.218 123 A C 2.160 179.768 177.584 0.039 0.000 1.175 123 A CA 1.818 53.864 52.037 0.014 0.000 0.628 123 A CB -0.459 18.554 19.000 0.022 0.000 0.814 123 A HN 0.487 nan 8.150 nan 0.000 0.444 124 Q N -0.138 119.668 119.800 0.010 0.000 2.020 124 Q HA -0.172 4.190 4.340 0.037 0.000 0.202 124 Q C 2.402 178.413 176.000 0.019 0.000 0.982 124 Q CA 1.911 57.721 55.803 0.011 0.000 0.838 124 Q CB -0.994 27.737 28.738 -0.012 0.000 0.899 124 Q HN 0.745 nan 8.270 nan 0.000 0.423 125 C N 0.333 119.635 119.300 0.004 0.000 2.413 125 C HA -0.144 4.338 4.460 0.037 0.000 0.276 125 C C 2.879 177.891 174.990 0.038 0.000 1.248 125 C CA 0.511 59.534 59.018 0.008 0.000 1.742 125 C CB -1.416 26.318 27.740 -0.010 0.000 2.017 125 C HN 0.431 nan 8.230 nan 0.000 0.481 126 L N 0.298 121.553 121.223 0.054 0.000 2.042 126 L HA -0.165 4.198 4.340 0.037 0.000 0.210 126 L C 2.552 179.548 176.870 0.209 0.000 1.076 126 L CA 1.548 56.450 54.840 0.103 0.000 0.749 126 L CB -0.485 41.624 42.059 0.083 0.000 0.893 126 L HN 0.354 nan 8.230 nan 0.000 0.432 127 I N -0.227 120.459 120.570 0.193 0.000 2.142 127 I HA -0.294 3.899 4.170 0.037 0.000 0.240 127 I C 1.227 177.371 176.117 0.044 0.000 1.078 127 I CA 1.267 62.642 61.300 0.125 0.000 1.343 127 I CB -0.316 37.710 38.000 0.043 0.000 1.046 127 I HN 0.273 nan 8.210 nan 0.000 0.405 128 D N 1.280 121.701 120.400 0.035 0.000 2.355 128 D HA 0.030 4.692 4.640 0.037 0.000 0.253 128 D C 1.532 177.849 176.300 0.027 0.000 1.187 128 D CA 0.852 54.862 54.000 0.015 0.000 0.900 128 D CB -0.315 40.489 40.800 0.007 0.000 0.915 128 D HN 0.508 nan 8.370 nan 0.000 0.516 129 G N 1.617 110.450 108.800 0.055 0.000 2.225 129 G HA2 -0.425 3.557 3.960 0.037 0.000 0.272 129 G HA3 -0.425 3.557 3.960 0.037 0.000 0.272 129 G C 0.978 175.901 174.900 0.039 0.000 0.996 129 G CA 0.919 46.053 45.100 0.057 0.000 0.710 129 G HN 0.453 nan 8.290 nan 0.000 0.522 130 M N -0.274 119.345 119.600 0.032 0.000 2.446 130 M HA 0.167 4.669 4.480 0.037 0.000 0.263 130 M C 1.262 177.575 176.300 0.020 0.000 1.066 130 M CA 1.936 57.249 55.300 0.021 0.000 1.087 130 M CB -0.188 32.421 32.600 0.014 0.000 1.406 130 M HN 1.019 nan 8.290 nan 0.000 0.459 131 C N -3.243 116.072 119.300 0.026 0.000 3.216 131 C HA 0.413 4.895 4.460 0.037 0.000 0.346 131 C C 0.368 175.369 174.990 0.018 0.000 1.384 131 C CA -1.145 57.883 59.018 0.017 0.000 1.208 131 C CB 1.143 28.887 27.740 0.007 0.000 1.483 131 C HN 0.189 nan 8.230 nan 0.000 0.453 132 K N -0.068 120.334 120.400 0.004 0.000 2.367 132 K HA 0.386 4.728 4.320 0.037 0.000 0.195 132 K C -0.225 176.357 176.600 -0.030 0.000 1.060 132 K CA 0.639 56.923 56.287 -0.005 0.000 1.022 132 K CB 0.939 33.436 32.500 -0.004 0.000 0.894 132 K HN 0.634 nan 8.250 nan 0.000 0.540 133 V N 1.132 121.026 119.914 -0.034 0.000 2.569 133 V HA 0.489 4.631 4.120 0.037 0.000 0.301 133 V C -1.068 174.988 176.094 -0.063 0.000 1.044 133 V CA -1.193 61.072 62.300 -0.060 0.000 0.874 133 V CB 1.670 33.453 31.823 -0.067 0.000 1.002 133 V HN 0.101 nan 8.190 nan 0.000 0.424 134 A N 6.175 128.941 122.820 -0.090 0.000 2.331 134 A HA 0.955 5.298 4.320 0.037 0.000 0.320 134 A C -0.858 176.619 177.584 -0.179 0.000 1.138 134 A CA -0.513 51.465 52.037 -0.099 0.000 0.790 134 A CB 0.939 19.889 19.000 -0.084 0.000 1.206 134 A HN 0.765 nan 8.150 nan 0.000 0.470 135 I N 1.726 122.183 120.570 -0.189 0.000 2.530 135 I HA 0.445 4.638 4.170 0.037 0.000 0.297 135 I C -0.340 175.562 176.117 -0.360 0.000 1.011 135 I CA -0.661 60.417 61.300 -0.369 0.000 1.107 135 I CB 2.294 40.073 38.000 -0.369 0.000 1.285 135 I HN 0.684 nan 8.210 nan 0.000 0.436 136 N N 4.253 122.650 118.700 -0.506 0.000 2.732 136 N HA 0.204 4.966 4.740 0.037 0.000 0.247 136 N C -0.429 174.869 175.510 -0.354 0.000 1.305 136 N CA -0.603 52.252 53.050 -0.326 0.000 0.762 136 N CB 0.464 38.810 38.487 -0.235 0.000 1.361 136 N HN 0.588 nan 8.380 nan 0.000 0.545 137 W N 1.378 122.563 121.300 -0.193 0.000 2.525 137 W HA -0.005 4.677 4.660 0.037 0.000 0.259 137 W C 1.807 178.081 176.519 -0.408 0.000 1.253 137 W CA 0.129 57.199 57.345 -0.459 0.000 1.262 137 W CB 0.299 29.552 29.460 -0.346 0.000 1.122 137 W HN 0.400 nan 8.180 nan 0.000 0.607 138 S N -0.155 115.518 115.700 -0.046 0.000 2.406 138 S HA 0.024 4.517 4.470 0.037 0.000 0.228 138 S C 1.623 175.956 174.600 -0.445 0.000 1.020 138 S CA 0.773 58.847 58.200 -0.210 0.000 0.965 138 S CB -0.787 62.268 63.200 -0.242 0.000 0.798 138 S HN 0.260 nan 8.310 nan 0.000 0.488 139 G N -0.275 108.338 108.800 -0.311 0.000 2.583 139 G HA2 0.405 4.388 3.960 0.037 0.000 0.275 139 G HA3 0.405 4.388 3.960 0.037 0.000 0.275 139 G C 0.830 175.573 174.900 -0.263 0.000 1.342 139 G CA 0.111 45.018 45.100 -0.322 0.000 1.030 139 G HN 0.919 nan 8.290 nan 0.000 0.520 140 G N -2.715 106.052 108.800 -0.055 0.000 2.154 140 G HA2 -0.198 3.785 3.960 0.037 0.000 0.186 140 G HA3 -0.198 3.785 3.960 0.037 0.000 0.186 140 G C 0.367 175.491 174.900 0.373 0.000 1.000 140 G CA 0.045 45.207 45.100 0.103 0.000 0.664 140 G HN 0.604 nan 8.290 nan 0.000 0.513 141 W N 2.506 123.848 121.300 0.070 0.000 1.539 141 W HA 0.282 4.964 4.660 0.037 0.000 0.502 141 W C 1.768 178.396 176.519 0.180 0.000 0.689 141 W CA -0.157 57.270 57.345 0.137 0.000 2.088 141 W CB -0.385 29.195 29.460 0.200 0.000 1.686 141 W HN 0.658 nan 8.180 nan 0.000 0.211 142 H N -2.026 117.165 119.070 0.202 0.000 2.559 142 H HA -0.092 4.486 4.556 0.037 0.000 0.273 142 H C 1.273 176.572 175.328 -0.048 0.000 1.000 142 H CA 0.538 56.599 56.048 0.022 0.000 1.195 142 H CB 0.197 29.974 29.762 0.027 0.000 1.368 142 H HN 0.353 nan 8.280 nan 0.000 0.592 143 H N 1.357 120.596 119.070 0.280 0.000 2.486 143 H HA 0.308 4.886 4.556 0.038 0.000 0.287 143 H C 1.253 176.655 175.328 0.123 0.000 1.010 143 H CA 0.467 56.570 56.048 0.091 0.000 1.324 143 H CB -0.182 29.661 29.762 0.136 0.000 1.446 143 H HN 0.464 nan 8.280 nan 0.000 0.537 144 A N 3.155 126.154 122.820 0.298 0.000 2.573 144 A HA -0.002 4.340 4.320 0.037 0.000 0.250 144 A C 0.545 178.348 177.584 0.364 0.000 1.049 144 A CA 0.232 52.457 52.037 0.313 0.000 0.767 144 A CB 0.105 19.366 19.000 0.435 0.000 0.965 144 A HN 0.076 nan 8.150 nan 0.000 0.514 145 K N 1.923 122.461 120.400 0.229 0.000 2.098 145 K HA 0.160 4.503 4.320 0.037 0.000 0.244 145 K C 1.367 177.991 176.600 0.040 0.000 1.014 145 K CA -0.342 56.042 56.287 0.162 0.000 0.917 145 K CB 0.788 33.298 32.500 0.017 0.000 1.072 145 K HN 0.777 nan 8.250 nan 0.000 0.477 146 K N 0.374 120.588 120.400 -0.311 0.000 2.362 146 K HA -0.171 4.172 4.320 0.037 0.000 0.202 146 K C -0.288 176.119 176.600 -0.322 0.000 1.045 146 K CA 1.637 57.383 56.287 -0.902 0.000 0.936 146 K CB -0.262 31.732 32.500 -0.843 0.000 0.747 146 K HN 0.571 nan 8.250 nan 0.000 0.467 147 D N -0.351 119.867 120.400 -0.303 0.000 3.361 147 D HA 0.140 4.802 4.640 0.037 0.000 0.246 147 D C -1.291 174.694 176.300 -0.526 0.000 1.395 147 D CA -0.447 53.293 54.000 -0.432 0.000 0.839 147 D CB -0.270 40.462 40.800 -0.113 0.000 1.469 147 D HN 0.351 nan 8.370 nan 0.000 0.636 148 E N 0.595 120.285 120.200 -0.851 0.000 4.242 148 E HA 0.415 4.787 4.350 0.037 0.000 0.393 148 E C -1.275 175.190 176.600 -0.225 0.000 1.061 148 E CA -0.517 55.664 56.400 -0.364 0.000 0.783 148 E CB 0.453 30.070 29.700 -0.138 0.000 1.241 148 E HN 0.397 nan 8.360 nan 0.000 0.546 149 A N 2.713 125.521 122.820 -0.020 0.000 2.455 149 A HA 0.566 4.908 4.320 0.037 0.000 0.244 149 A C 0.088 177.672 177.584 0.000 0.000 1.099 149 A CA 0.653 52.743 52.037 0.087 0.000 0.786 149 A CB 1.013 20.157 19.000 0.240 0.000 1.051 149 A HN 0.526 nan 8.150 nan 0.000 0.508 150 S N -0.995 114.683 115.700 -0.037 0.000 2.563 150 S HA 0.495 4.987 4.470 0.037 0.000 0.279 150 S C 0.025 174.584 174.600 -0.067 0.000 1.155 150 S CA 0.554 58.744 58.200 -0.018 0.000 0.928 150 S CB 0.512 63.775 63.200 0.104 0.000 1.107 150 S HN 2.653 nan 8.310 nan 0.000 0.462 151 G N 3.400 112.042 108.800 -0.264 0.000 2.357 151 G HA2 -0.234 3.749 3.960 0.037 0.000 0.282 151 G HA3 -0.234 3.749 3.960 0.037 0.000 0.282 151 G C 0.375 175.205 174.900 -0.117 0.000 0.910 151 G CA 0.694 45.569 45.100 -0.374 0.000 1.267 151 G HN 1.573 nan 8.290 nan 0.000 0.476 152 F N -3.645 116.019 119.950 -0.475 0.000 3.034 152 F HA -0.254 4.295 4.527 0.037 0.000 0.286 152 F C 1.347 176.521 175.800 -1.043 0.000 0.804 152 F CA 0.524 58.099 58.000 -0.709 0.000 1.161 152 F CB -2.001 36.690 39.000 -0.515 0.000 1.317 152 F HN 0.548 nan 8.300 nan 0.000 0.453 153 C N 0.715 119.633 119.300 -0.638 0.000 2.301 153 C HA 0.438 4.920 4.460 0.037 0.000 0.313 153 C C 1.389 176.287 174.990 -0.153 0.000 1.121 153 C CA -0.627 58.112 59.018 -0.465 0.000 1.507 153 C CB -0.868 26.833 27.740 -0.065 0.000 1.975 153 C HN 0.384 nan 8.230 nan 0.000 0.425 154 Y N 1.164 121.587 120.300 0.204 0.000 2.517 154 Y HA 0.308 4.880 4.550 0.037 0.000 0.281 154 Y C 0.858 176.951 175.900 0.322 0.000 1.125 154 Y CA 0.193 58.455 58.100 0.270 0.000 1.283 154 Y CB 0.141 38.742 38.460 0.235 0.000 1.042 154 Y HN 0.420 nan 8.280 nan 0.000 0.547 155 L N 0.762 122.308 121.223 0.538 0.000 2.482 155 L HA 0.383 4.746 4.340 0.037 0.000 0.263 155 L C -1.356 175.887 176.870 0.621 0.000 0.957 155 L CA -0.465 54.673 54.840 0.498 0.000 0.836 155 L CB 2.034 44.336 42.059 0.404 0.000 1.324 155 L HN 0.010 nan 8.230 nan 0.000 0.406 156 N N 3.394 122.553 118.700 0.764 0.000 2.949 156 N HA 0.057 4.819 4.740 0.037 0.000 0.243 156 N C 0.792 176.445 175.510 0.239 0.000 1.113 156 N CA -0.192 53.116 53.050 0.430 0.000 0.980 156 N CB 0.655 39.292 38.487 0.250 0.000 1.256 156 N HN 0.638 nan 8.380 nan 0.000 0.508 157 D N 1.784 122.327 120.400 0.238 0.000 2.144 157 D HA -0.191 4.471 4.640 0.037 0.000 0.199 157 D C 1.381 177.702 176.300 0.035 0.000 0.984 157 D CA 0.694 54.764 54.000 0.115 0.000 0.834 157 D CB -0.104 40.735 40.800 0.065 0.000 0.955 157 D HN 0.355 nan 8.370 nan 0.000 0.465 158 A N 1.277 124.118 122.820 0.035 0.000 1.873 158 A HA -0.163 4.180 4.320 0.037 0.000 0.218 158 A C 2.714 180.214 177.584 -0.140 0.000 1.193 158 A CA 2.221 54.229 52.037 -0.049 0.000 0.629 158 A CB -1.044 17.915 19.000 -0.069 0.000 0.826 158 A HN 0.218 nan 8.150 nan 0.000 0.447 159 V N 0.062 119.862 119.914 -0.189 0.000 2.261 159 V HA -0.258 3.884 4.120 0.037 0.000 0.246 159 V C 2.590 178.637 176.094 -0.077 0.000 1.047 159 V CA 1.943 64.125 62.300 -0.195 0.000 1.015 159 V CB -0.797 30.579 31.823 -0.745 0.000 0.642 159 V HN 0.582 nan 8.190 nan 0.000 0.446 160 L N 0.352 121.532 121.223 -0.073 0.000 2.021 160 L HA -0.201 4.161 4.340 0.037 0.000 0.215 160 L C 2.644 179.532 176.870 0.031 0.000 1.074 160 L CA 2.032 56.885 54.840 0.022 0.000 0.760 160 L CB -1.300 40.801 42.059 0.070 0.000 0.889 160 L HN 0.505 nan 8.230 nan 0.000 0.433 161 G N 0.103 108.907 108.800 0.007 0.000 2.440 161 G HA2 -0.226 3.756 3.960 0.037 0.000 0.218 161 G HA3 -0.226 3.756 3.960 0.037 0.000 0.218 161 G C 1.565 176.477 174.900 0.020 0.000 1.154 161 G CA 0.784 45.888 45.100 0.005 0.000 0.767 161 G HN 0.320 nan 8.290 nan 0.000 0.552 162 I N 0.315 120.886 120.570 0.002 0.000 2.226 162 I HA -0.132 4.061 4.170 0.037 0.000 0.245 162 I C 2.724 178.892 176.117 0.085 0.000 1.100 162 I CA 0.621 61.913 61.300 -0.014 0.000 1.374 162 I CB -0.253 37.634 38.000 -0.189 0.000 1.057 162 I HN 0.145 nan 8.210 nan 0.000 0.413 163 L N 0.302 121.612 121.223 0.145 0.000 1.994 163 L HA -0.226 4.137 4.340 0.037 0.000 0.208 163 L C 2.804 179.738 176.870 0.107 0.000 1.071 163 L CA 1.317 56.250 54.840 0.155 0.000 0.745 163 L CB -0.661 41.478 42.059 0.133 0.000 0.892 163 L HN 0.211 nan 8.230 nan 0.000 0.431 164 R N 0.494 121.043 120.500 0.082 0.000 2.105 164 R HA -0.196 4.167 4.340 0.037 0.000 0.239 164 R C 2.012 178.363 176.300 0.084 0.000 1.135 164 R CA 1.647 57.787 56.100 0.066 0.000 0.967 164 R CB -0.764 29.564 30.300 0.048 0.000 0.861 164 R HN 0.143 nan 8.270 nan 0.000 0.442 165 L N 0.746 122.036 121.223 0.111 0.000 2.056 165 L HA 0.050 4.412 4.340 0.037 0.000 0.207 165 L C 2.255 179.259 176.870 0.222 0.000 1.078 165 L CA 1.720 56.678 54.840 0.196 0.000 0.749 165 L CB -0.661 41.498 42.059 0.167 0.000 0.901 165 L HN 0.194 nan 8.230 nan 0.000 0.433 166 R N -0.901 119.694 120.500 0.157 0.000 2.355 166 R HA -0.148 4.215 4.340 0.037 0.000 0.219 166 R C 2.212 178.556 176.300 0.073 0.000 1.107 166 R CA 0.580 56.762 56.100 0.137 0.000 1.021 166 R CB -0.094 30.284 30.300 0.130 0.000 0.852 166 R HN 0.353 nan 8.270 nan 0.000 0.475 167 R N -0.137 120.389 120.500 0.044 0.000 2.096 167 R HA -0.148 4.214 4.340 0.037 0.000 0.235 167 R C 2.121 178.366 176.300 -0.091 0.000 1.127 167 R CA 1.509 57.602 56.100 -0.012 0.000 0.968 167 R CB 0.033 30.325 30.300 -0.013 0.000 0.861 167 R HN 0.072 nan 8.270 nan 0.000 0.440 168 K N -0.855 119.429 120.400 -0.195 0.000 2.287 168 K HA 0.081 4.423 4.320 0.037 0.000 0.199 168 K C -0.461 175.806 176.600 -0.554 0.000 1.061 168 K CA 0.145 56.153 56.287 -0.465 0.000 0.976 168 K CB 0.467 32.489 32.500 -0.796 0.000 0.898 168 K HN -0.124 nan 8.250 nan 0.000 0.492 169 F N 1.574 121.530 119.950 0.010 0.000 2.421 169 F HA 0.223 4.771 4.527 0.036 0.000 0.337 169 F C 1.265 177.070 175.800 0.007 0.000 1.105 169 F CA -0.930 57.075 58.000 0.008 0.000 1.049 169 F CB 1.699 40.709 39.000 0.017 0.000 1.139 169 F HN -0.010 nan 8.300 nan 0.000 0.479 170 E N 2.335 122.630 120.200 0.159 0.000 1.999 170 E HA -0.015 4.357 4.350 0.037 0.000 0.194 170 E C 0.164 176.806 176.600 0.070 0.000 0.995 170 E CA 1.384 57.827 56.400 0.072 0.000 0.825 170 E CB 0.191 29.900 29.700 0.015 0.000 0.777 170 E HN 0.502 nan 8.360 nan 0.000 0.459 171 R N 0.284 120.803 120.500 0.031 0.000 2.294 171 R HA 0.494 4.856 4.340 0.037 0.000 0.319 171 R C -0.570 175.836 176.300 0.177 0.000 0.984 171 R CA -0.332 55.781 56.100 0.022 0.000 0.861 171 R CB 1.281 31.360 30.300 -0.369 0.000 1.104 171 R HN 0.224 nan 8.270 nan 0.000 0.451 172 I N 3.870 124.596 120.570 0.260 0.000 2.474 172 I HA 0.268 4.461 4.170 0.037 0.000 0.294 172 I C -0.913 175.321 176.117 0.195 0.000 1.005 172 I CA -1.157 60.251 61.300 0.181 0.000 1.113 172 I CB 1.922 39.958 38.000 0.059 0.000 1.289 172 I HN 0.282 nan 8.210 nan 0.000 0.436 173 L N 7.532 128.836 121.223 0.135 0.000 2.296 173 L HA 0.411 4.774 4.340 0.037 0.000 0.286 173 L C -1.382 175.522 176.870 0.056 0.000 1.023 173 L CA -0.301 54.550 54.840 0.019 0.000 0.812 173 L CB 1.082 43.155 42.059 0.023 0.000 1.223 173 L HN 0.476 nan 8.230 nan 0.000 0.421 174 Y N 5.292 125.523 120.300 -0.115 0.000 2.356 174 Y HA 0.654 5.226 4.550 0.037 0.000 0.334 174 Y C -1.146 174.740 175.900 -0.022 0.000 0.958 174 Y CA -0.818 57.234 58.100 -0.080 0.000 1.196 174 Y CB 1.328 39.707 38.460 -0.135 0.000 1.137 174 Y HN 0.386 nan 8.280 nan 0.000 0.485 175 V N 6.189 125.829 119.914 -0.458 0.000 2.347 175 V HA 0.191 4.333 4.120 0.037 0.000 0.280 175 V C -0.706 175.061 176.094 -0.544 0.000 1.021 175 V CA -0.631 61.456 62.300 -0.354 0.000 0.847 175 V CB 1.253 33.016 31.823 -0.101 0.000 0.990 175 V HN 0.685 nan 8.190 nan 0.000 0.444 176 D N 4.602 124.737 120.400 -0.442 0.000 2.427 176 D HA 0.374 5.036 4.640 0.037 0.000 0.226 176 D C 0.381 176.729 176.300 0.081 0.000 1.076 176 D CA -0.184 53.682 54.000 -0.223 0.000 0.849 176 D CB 1.498 42.256 40.800 -0.070 0.000 1.052 176 D HN 0.439 nan 8.370 nan 0.000 0.515 177 L N 2.705 124.009 121.223 0.134 0.000 2.700 177 L HA 0.225 4.588 4.340 0.037 0.000 0.234 177 L C 0.780 177.832 176.870 0.304 0.000 1.156 177 L CA -0.349 54.654 54.840 0.272 0.000 0.946 177 L CB 0.044 42.268 42.059 0.274 0.000 1.216 177 L HN 0.319 nan 8.230 nan 0.000 0.493 178 D N -0.134 120.441 120.400 0.291 0.000 2.363 178 D HA -0.034 4.629 4.640 0.037 0.000 0.240 178 D C 1.125 177.612 176.300 0.311 0.000 1.236 178 D CA -0.180 54.005 54.000 0.308 0.000 0.927 178 D CB 1.128 42.136 40.800 0.346 0.000 1.150 178 D HN -0.087 nan 8.370 nan 0.000 0.458 179 L N 1.662 122.998 121.223 0.188 0.000 2.046 179 L HA -0.002 4.361 4.340 0.037 0.000 0.208 179 L C 0.255 177.175 176.870 0.083 0.000 1.077 179 L CA 1.771 56.555 54.840 -0.092 0.000 0.747 179 L CB -0.771 41.106 42.059 -0.303 0.000 0.896 179 L HN 0.491 nan 8.230 nan 0.000 0.432 180 H N -1.048 118.301 119.070 0.465 0.000 2.547 180 H HA 0.187 4.765 4.556 0.037 0.000 0.362 180 H C -0.041 175.494 175.328 0.344 0.000 1.181 180 H CA -0.135 56.191 56.048 0.463 0.000 1.376 180 H CB 0.166 30.231 29.762 0.505 0.000 1.488 180 H HN 0.181 nan 8.280 nan 0.000 0.583 181 H N 1.104 120.220 119.070 0.077 0.000 2.803 181 H HA 0.054 4.633 4.556 0.037 0.000 0.330 181 H C 0.353 175.531 175.328 -0.250 0.000 1.057 181 H CA -0.193 55.600 56.048 -0.425 0.000 1.458 181 H CB 0.566 29.814 29.762 -0.856 0.000 1.470 181 H HN 0.923 nan 8.280 nan 0.000 0.560 182 G N 5.204 113.589 108.800 -0.692 0.000 3.213 182 G HA2 -0.081 3.902 3.960 0.037 0.000 0.263 182 G HA3 -0.081 3.902 3.960 0.037 0.000 0.263 182 G C 0.960 175.486 174.900 -0.623 0.000 0.829 182 G CA -0.088 44.675 45.100 -0.561 0.000 1.983 182 G HN 0.817 nan 8.290 nan 0.000 0.616 183 D N 1.676 121.762 120.400 -0.523 0.000 2.088 183 D HA -0.174 4.489 4.640 0.037 0.000 0.191 183 D C 2.352 178.635 176.300 -0.029 0.000 0.992 183 D CA 1.422 55.352 54.000 -0.118 0.000 0.831 183 D CB -1.007 39.843 40.800 0.083 0.000 0.973 183 D HN 0.269 nan 8.370 nan 0.000 0.447 184 G N 0.817 109.626 108.800 0.015 0.000 2.574 184 G HA2 -0.297 3.685 3.960 0.037 0.000 0.220 184 G HA3 -0.297 3.685 3.960 0.037 0.000 0.220 184 G C 1.971 176.887 174.900 0.026 0.000 1.173 184 G CA 2.336 47.483 45.100 0.078 0.000 0.772 184 G HN 0.339 nan 8.290 nan 0.000 0.585 185 V N 1.015 120.900 119.914 -0.048 0.000 2.343 185 V HA -0.164 3.978 4.120 0.037 0.000 0.247 185 V C 2.556 178.684 176.094 0.057 0.000 1.051 185 V CA 2.314 64.548 62.300 -0.109 0.000 1.036 185 V CB -0.530 31.040 31.823 -0.422 0.000 0.654 185 V HN 0.676 nan 8.190 nan 0.000 0.451 186 E N 0.515 120.737 120.200 0.036 0.000 2.051 186 E HA -0.279 4.093 4.350 0.037 0.000 0.192 186 E C 1.820 178.499 176.600 0.131 0.000 0.991 186 E CA 1.825 58.286 56.400 0.101 0.000 0.799 186 E CB -0.154 29.574 29.700 0.047 0.000 0.748 186 E HN 0.624 nan 8.360 nan 0.000 0.449 187 D N 0.789 121.246 120.400 0.096 0.000 2.092 187 D HA -0.189 4.473 4.640 0.037 0.000 0.193 187 D C 1.993 178.349 176.300 0.094 0.000 0.994 187 D CA 1.608 55.668 54.000 0.100 0.000 0.828 187 D CB -0.760 40.100 40.800 0.100 0.000 0.963 187 D HN 0.356 nan 8.370 nan 0.000 0.450 188 A N 0.427 123.267 122.820 0.033 0.000 1.940 188 A HA -0.222 4.120 4.320 0.037 0.000 0.221 188 A C 1.462 178.794 177.584 -0.421 0.000 1.190 188 A CA 1.525 53.439 52.037 -0.206 0.000 0.647 188 A CB -0.890 17.776 19.000 -0.557 0.000 0.821 188 A HN 0.291 nan 8.150 nan 0.000 0.457 189 F N -0.385 119.596 119.950 0.052 0.000 2.772 189 F HA 0.184 4.735 4.527 0.040 0.000 0.302 189 F C 1.938 177.788 175.800 0.082 0.000 1.136 189 F CA 0.262 58.304 58.000 0.070 0.000 1.322 189 F CB -0.043 38.978 39.000 0.035 0.000 0.967 189 F HN 0.226 nan 8.300 nan 0.000 0.513 190 S N -0.795 115.019 115.700 0.189 0.000 2.423 190 S HA -0.142 4.350 4.470 0.037 0.000 0.231 190 S C 1.449 176.003 174.600 -0.076 0.000 1.014 190 S CA 1.018 59.240 58.200 0.036 0.000 0.965 190 S CB -0.669 62.482 63.200 -0.081 0.000 0.785 190 S HN 0.343 nan 8.310 nan 0.000 0.495 191 F N 1.719 121.710 119.950 0.068 0.000 2.727 191 F HA 0.379 4.928 4.527 0.037 0.000 0.302 191 F C 1.396 177.214 175.800 0.031 0.000 1.097 191 F CA 0.017 58.042 58.000 0.041 0.000 1.330 191 F CB 0.329 39.339 39.000 0.017 0.000 1.084 191 F HN 0.195 nan 8.300 nan 0.000 0.578 192 T N -1.424 113.250 114.554 0.199 0.000 2.949 192 T HA 0.345 4.717 4.350 0.037 0.000 0.287 192 T C 0.955 175.626 174.700 -0.050 0.000 1.034 192 T CA -0.114 62.047 62.100 0.101 0.000 1.018 192 T CB 1.408 70.375 68.868 0.165 0.000 1.135 192 T HN 0.031 nan 8.240 nan 0.000 0.532 193 S N 0.898 116.464 115.700 -0.224 0.000 2.603 193 S HA 0.249 4.741 4.470 0.037 0.000 0.232 193 S C 1.220 175.743 174.600 -0.129 0.000 1.016 193 S CA -0.572 57.230 58.200 -0.663 0.000 0.976 193 S CB 0.109 62.693 63.200 -1.028 0.000 0.921 193 S HN 0.583 nan 8.310 nan 0.000 0.516 194 K N 1.336 121.754 120.400 0.029 0.000 2.296 194 K HA 0.264 4.607 4.320 0.037 0.000 0.200 194 K C 0.155 176.899 176.600 0.239 0.000 1.048 194 K CA 0.422 56.775 56.287 0.111 0.000 0.966 194 K CB -0.035 32.526 32.500 0.103 0.000 0.754 194 K HN 0.357 nan 8.250 nan 0.000 0.466 195 V N 1.998 122.057 119.914 0.242 0.000 2.531 195 V HA 0.354 4.496 4.120 0.037 0.000 0.301 195 V C -0.690 175.489 176.094 0.142 0.000 1.034 195 V CA -0.745 61.634 62.300 0.132 0.000 0.865 195 V CB 1.952 33.615 31.823 -0.267 0.000 0.995 195 V HN 0.102 nan 8.190 nan 0.000 0.424 196 M N 4.825 124.403 119.600 -0.038 0.000 2.336 196 M HA 0.650 5.153 4.480 0.037 0.000 0.342 196 M C -0.186 176.032 176.300 -0.137 0.000 1.128 196 M CA -0.180 54.987 55.300 -0.221 0.000 1.016 196 M CB 1.904 33.918 32.600 -0.977 0.000 1.665 196 M HN 0.807 nan 8.290 nan 0.000 0.445 197 T N 2.539 117.087 114.554 -0.010 0.000 2.786 197 T HA 0.669 5.042 4.350 0.037 0.000 0.283 197 T C -0.790 173.939 174.700 0.048 0.000 0.992 197 T CA -0.770 61.389 62.100 0.098 0.000 0.954 197 T CB 0.834 69.823 68.868 0.201 0.000 0.934 197 T HN 0.433 nan 8.240 nan 0.000 0.440 198 V N 2.973 122.891 119.914 0.007 0.000 2.417 198 V HA 0.745 4.887 4.120 0.037 0.000 0.291 198 V C 0.186 176.295 176.094 0.025 0.000 1.024 198 V CA -0.796 61.508 62.300 0.008 0.000 0.861 198 V CB 1.343 33.157 31.823 -0.015 0.000 0.985 198 V HN 1.031 nan 8.190 nan 0.000 0.436 199 S N 5.823 121.596 115.700 0.122 0.000 2.707 199 S HA 0.678 5.171 4.470 0.037 0.000 0.303 199 S C -0.953 173.852 174.600 0.341 0.000 1.132 199 S CA -0.599 57.746 58.200 0.241 0.000 1.046 199 S CB 0.644 64.004 63.200 0.266 0.000 1.004 199 S HN 0.603 nan 8.310 nan 0.000 0.483 200 L N 7.356 128.739 121.223 0.267 0.000 2.289 200 L HA 0.683 5.046 4.340 0.037 0.000 0.285 200 L C -0.013 177.071 176.870 0.357 0.000 1.049 200 L CA -0.580 54.343 54.840 0.138 0.000 0.804 200 L CB 0.956 43.063 42.059 0.079 0.000 1.195 200 L HN 0.825 nan 8.230 nan 0.000 0.428 201 H N 1.496 120.794 119.070 0.381 0.000 2.969 201 H HA 0.190 4.768 4.556 0.037 0.000 0.304 201 H C -1.610 174.015 175.328 0.496 0.000 1.400 201 H CA -1.103 55.195 56.048 0.417 0.000 1.182 201 H CB 1.771 31.751 29.762 0.364 0.000 1.865 201 H HN 0.446 nan 8.280 nan 0.000 0.512 202 K N 1.367 122.018 120.400 0.418 0.000 2.339 202 K HA 0.262 4.605 4.320 0.037 0.000 0.286 202 K C -1.448 175.463 176.600 0.517 0.000 1.050 202 K CA -0.346 56.121 56.287 0.300 0.000 0.956 202 K CB 0.373 32.634 32.500 -0.399 0.000 0.990 202 K HN 0.338 nan 8.250 nan 0.000 0.475 203 F N 3.980 124.074 119.950 0.240 0.000 2.445 203 F HA 0.438 4.987 4.527 0.038 0.000 0.348 203 F C -0.918 174.973 175.800 0.151 0.000 1.125 203 F CA -0.474 57.684 58.000 0.263 0.000 0.983 203 F CB 1.339 40.461 39.000 0.204 0.000 1.198 203 F HN 0.561 nan 8.300 nan 0.000 0.436 204 S N 5.923 121.534 115.700 -0.148 0.000 2.588 204 S HA 0.656 5.148 4.470 0.037 0.000 0.269 204 S C -3.141 171.363 174.600 -0.160 0.000 1.157 204 S CA -1.322 56.718 58.200 -0.267 0.000 0.824 204 S CB 1.796 64.939 63.200 -0.095 0.000 1.126 204 S HN 0.315 nan 8.310 nan 0.000 0.464 205 P HA 0.318 nan 4.420 nan 0.000 0.265 205 P C 0.769 178.097 177.300 0.047 0.000 1.222 205 P CA 1.460 64.525 63.100 -0.058 0.000 0.767 205 P CB 0.271 31.933 31.700 -0.063 0.000 0.801 206 G N 3.410 112.260 108.800 0.084 0.000 2.299 206 G HA2 -0.293 3.689 3.960 0.037 0.000 0.237 206 G HA3 -0.293 3.689 3.960 0.037 0.000 0.237 206 G C 0.141 175.159 174.900 0.197 0.000 1.027 206 G CA -0.528 44.642 45.100 0.118 0.000 0.619 206 G HN 0.525 nan 8.290 nan 0.000 0.513 207 F N 2.528 122.533 119.950 0.092 0.000 2.502 207 F HA 0.555 5.104 4.527 0.037 0.000 0.371 207 F C 0.772 176.715 175.800 0.238 0.000 1.083 207 F CA -1.064 57.037 58.000 0.167 0.000 1.174 207 F CB 0.119 39.207 39.000 0.147 0.000 1.096 207 F HN 0.209 nan 8.300 nan 0.000 0.545 208 F N 9.850 129.547 119.950 -0.422 0.000 2.518 208 F HA 0.240 4.790 4.527 0.037 0.000 0.359 208 F C -1.481 174.153 175.800 -0.277 0.000 1.118 208 F CA -2.076 55.727 58.000 -0.327 0.000 1.287 208 F CB 0.597 39.375 39.000 -0.370 0.000 1.132 208 F HN 0.383 nan 8.300 nan 0.000 0.587 209 P HA 0.126 nan 4.420 nan 0.000 0.249 209 P C 0.791 177.899 177.300 -0.320 0.000 1.229 209 P CA 1.148 63.558 63.100 -1.149 0.000 0.788 209 P CB 0.154 31.153 31.700 -1.168 0.000 1.072 210 G N 0.512 109.267 108.800 -0.076 0.000 2.155 210 G HA2 -0.247 3.735 3.960 0.037 0.000 0.257 210 G HA3 -0.247 3.735 3.960 0.037 0.000 0.257 210 G C 0.373 175.371 174.900 0.163 0.000 0.983 210 G CA 0.741 45.958 45.100 0.195 0.000 0.676 210 G HN 0.650 nan 8.290 nan 0.000 0.528 211 T N -2.993 111.460 114.554 -0.168 0.000 2.910 211 T HA 0.701 5.073 4.350 0.037 0.000 0.279 211 T C 1.229 175.363 174.700 -0.942 0.000 0.989 211 T CA 0.321 62.178 62.100 -0.406 0.000 0.968 211 T CB 1.745 70.413 68.868 -0.333 0.000 1.135 211 T HN 2.131 nan 8.240 nan 0.000 0.562 212 G N 1.381 109.608 108.800 -0.955 0.000 2.392 212 G HA2 -0.154 3.829 3.960 0.037 0.000 0.290 212 G HA3 -0.154 3.829 3.960 0.037 0.000 0.290 212 G C -0.113 174.251 174.900 -0.893 0.000 1.032 212 G CA 0.139 44.651 45.100 -0.981 0.000 1.269 212 G HN 1.037 nan 8.290 nan 0.000 0.511 213 D N -0.942 118.929 120.400 -0.883 0.000 2.223 213 D HA 0.145 4.807 4.640 0.037 0.000 0.250 213 D C 1.700 177.819 176.300 -0.302 0.000 1.287 213 D CA 0.359 53.963 54.000 -0.660 0.000 0.977 213 D CB 0.869 41.516 40.800 -0.255 0.000 1.177 213 D HN 0.443 nan 8.370 nan 0.000 0.536 214 V N 0.162 119.941 119.914 -0.226 0.000 3.354 214 V HA -0.076 4.067 4.120 0.037 0.000 0.258 214 V C 1.967 177.862 176.094 -0.331 0.000 1.159 214 V CA 1.710 63.854 62.300 -0.261 0.000 1.125 214 V CB -0.169 31.445 31.823 -0.348 0.000 0.774 214 V HN 0.577 nan 8.190 nan 0.000 0.464 215 S N -0.662 114.872 115.700 -0.278 0.000 2.561 215 S HA -0.025 4.467 4.470 0.037 0.000 0.225 215 S C 0.843 175.423 174.600 -0.032 0.000 0.977 215 S CA 0.314 58.443 58.200 -0.119 0.000 0.926 215 S CB -0.378 62.787 63.200 -0.058 0.000 0.769 215 S HN 0.653 nan 8.310 nan 0.000 0.533 216 D N 2.011 122.359 120.400 -0.087 0.000 2.339 216 D HA 0.235 4.898 4.640 0.037 0.000 0.256 216 D C 0.943 177.228 176.300 -0.025 0.000 1.214 216 D CA -0.056 53.898 54.000 -0.077 0.000 0.877 216 D CB 1.513 42.237 40.800 -0.126 0.000 1.111 216 D HN 0.175 nan 8.370 nan 0.000 0.478 217 V N 1.271 121.156 119.914 -0.049 0.000 3.426 217 V HA 0.591 4.734 4.120 0.037 0.000 0.271 217 V C 0.910 176.951 176.094 -0.088 0.000 1.530 217 V CA 0.431 62.701 62.300 -0.050 0.000 1.021 217 V CB -0.230 31.526 31.823 -0.111 0.000 0.824 217 V HN 0.802 nan 8.190 nan 0.000 0.432 218 G N 0.457 109.175 108.800 -0.137 0.000 2.423 218 G HA2 0.157 4.139 3.960 0.037 0.000 0.684 218 G HA3 0.157 4.139 3.960 0.037 0.000 0.684 218 G C -1.439 173.282 174.900 -0.299 0.000 1.309 218 G CA -0.431 44.564 45.100 -0.175 0.000 0.950 218 G HN 0.477 nan 8.290 nan 0.000 0.587 219 L N 0.500 121.431 121.223 -0.486 0.000 2.333 219 L HA 0.773 5.136 4.340 0.037 0.000 0.263 219 L C 1.482 178.178 176.870 -0.290 0.000 1.014 219 L CA -0.136 54.377 54.840 -0.545 0.000 0.820 219 L CB 1.358 42.785 42.059 -1.053 0.000 1.352 219 L HN 2.356 nan 8.230 nan 0.000 0.421 220 G N 1.765 110.554 108.800 -0.017 0.000 2.611 220 G HA2 -0.338 3.645 3.960 0.037 0.000 0.301 220 G HA3 -0.338 3.645 3.960 0.037 0.000 0.301 220 G C 0.556 175.516 174.900 0.100 0.000 1.233 220 G CA 0.576 45.765 45.100 0.148 0.000 0.993 220 G HN 0.857 nan 8.290 nan 0.000 0.553 221 K N 2.087 122.564 120.400 0.129 0.000 2.522 221 K HA 0.246 4.588 4.320 0.037 0.000 0.194 221 K C 1.552 178.164 176.600 0.019 0.000 1.026 221 K CA 1.289 57.623 56.287 0.079 0.000 1.119 221 K CB 0.253 32.783 32.500 0.050 0.000 0.856 221 K HN 1.036 nan 8.250 nan 0.000 0.513 222 G N 1.104 109.940 108.800 0.060 0.000 3.324 222 G HA2 0.026 4.008 3.960 0.037 0.000 0.251 222 G HA3 0.026 4.008 3.960 0.037 0.000 0.251 222 G C 0.121 175.120 174.900 0.165 0.000 1.072 222 G CA -0.545 44.599 45.100 0.073 0.000 0.787 222 G HN 0.238 nan 8.290 nan 0.000 0.537 223 R N -0.075 120.488 120.500 0.106 0.000 2.491 223 R HA 0.275 4.637 4.340 0.037 0.000 0.283 223 R C 0.046 176.391 176.300 0.074 0.000 1.072 223 R CA -0.141 55.898 56.100 -0.103 0.000 1.048 223 R CB -0.083 30.058 30.300 -0.266 0.000 0.983 223 R HN 0.306 nan 8.270 nan 0.000 0.450 224 Y N 1.283 121.609 120.300 0.043 0.000 4.798 224 Y HA -0.293 4.279 4.550 0.038 0.000 0.237 224 Y C -0.556 175.197 175.900 -0.245 0.000 1.017 224 Y CA 0.832 58.869 58.100 -0.104 0.000 2.010 224 Y CB -2.389 35.963 38.460 -0.179 0.000 1.582 224 Y HN 0.692 nan 8.280 nan 0.000 0.621 225 Y N -1.123 119.242 120.300 0.108 0.000 2.681 225 Y HA 0.556 5.127 4.550 0.036 0.000 0.267 225 Y C 0.399 176.318 175.900 0.032 0.000 1.166 225 Y CA -0.063 58.090 58.100 0.088 0.000 1.209 225 Y CB 1.035 39.573 38.460 0.130 0.000 1.161 225 Y HN -0.035 nan 8.280 nan 0.000 0.534 226 S N 0.692 116.452 115.700 0.099 0.000 2.776 226 S HA 0.402 4.895 4.470 0.037 0.000 0.284 226 S C -1.199 173.437 174.600 0.060 0.000 1.160 226 S CA -0.641 57.606 58.200 0.078 0.000 1.051 226 S CB 1.647 64.890 63.200 0.073 0.000 1.037 226 S HN -0.016 nan 8.310 nan 0.000 0.485 227 V N 4.518 124.463 119.914 0.052 0.000 2.417 227 V HA 0.636 4.779 4.120 0.037 0.000 0.291 227 V C -1.246 174.903 176.094 0.093 0.000 1.024 227 V CA -0.460 61.874 62.300 0.056 0.000 0.861 227 V CB 1.372 33.208 31.823 0.022 0.000 0.985 227 V HN 0.843 nan 8.190 nan 0.000 0.436 228 N N 4.993 123.749 118.700 0.093 0.000 2.399 228 N HA 0.431 5.194 4.740 0.037 0.000 0.284 228 N C -1.225 174.299 175.510 0.022 0.000 1.025 228 N CA -0.329 52.817 53.050 0.160 0.000 0.885 228 N CB 2.238 40.848 38.487 0.205 0.000 1.339 228 N HN 0.501 nan 8.380 nan 0.000 0.487 229 V N 3.805 123.686 119.914 -0.055 0.000 2.277 229 V HA 0.277 4.419 4.120 0.037 0.000 0.269 229 V C -2.016 173.900 176.094 -0.295 0.000 1.036 229 V CA -1.556 60.654 62.300 -0.149 0.000 0.821 229 V CB 1.027 32.766 31.823 -0.140 0.000 1.052 229 V HN 0.479 nan 8.190 nan 0.000 0.462 230 P HA 0.283 nan 4.420 nan 0.000 0.276 230 P C -0.615 176.678 177.300 -0.011 0.000 1.264 230 P CA 0.090 63.140 63.100 -0.084 0.000 0.769 230 P CB 1.173 32.980 31.700 0.178 0.000 0.840 231 I N 2.743 123.334 120.570 0.035 0.000 2.924 231 I HA 0.440 4.633 4.170 0.037 0.000 0.316 231 I C 0.804 176.982 176.117 0.101 0.000 1.014 231 I CA -0.994 60.310 61.300 0.006 0.000 1.106 231 I CB 1.065 38.989 38.000 -0.128 0.000 1.311 231 I HN 0.307 nan 8.210 nan 0.000 0.502 232 Q N 0.897 120.691 119.800 -0.009 0.000 2.359 232 Q HA 0.354 4.717 4.340 0.037 0.000 0.275 232 Q C -1.200 174.818 176.000 0.029 0.000 1.082 232 Q CA -0.871 54.949 55.803 0.028 0.000 0.849 232 Q CB 1.434 30.160 28.738 -0.020 0.000 1.377 232 Q HN 0.475 nan 8.270 nan 0.000 0.452 233 D N -0.331 120.108 120.400 0.065 0.000 2.443 233 D HA 0.290 4.952 4.640 0.037 0.000 0.234 233 D C 1.115 177.425 176.300 0.017 0.000 1.172 233 D CA 1.935 55.989 54.000 0.090 0.000 0.878 233 D CB 0.255 41.071 40.800 0.026 0.000 1.204 233 D HN 0.744 nan 8.370 nan 0.000 0.453 234 G N 0.406 109.229 108.800 0.039 0.000 2.234 234 G HA2 -0.319 3.664 3.960 0.037 0.000 0.260 234 G HA3 -0.319 3.664 3.960 0.037 0.000 0.260 234 G C 0.507 175.369 174.900 -0.062 0.000 0.987 234 G CA 0.067 45.160 45.100 -0.011 0.000 0.625 234 G HN 0.588 nan 8.290 nan 0.000 0.532 235 I N 1.876 122.351 120.570 -0.159 0.000 2.845 235 I HA 0.348 4.540 4.170 0.037 0.000 0.296 235 I C 0.578 176.623 176.117 -0.121 0.000 1.216 235 I CA 0.646 61.822 61.300 -0.205 0.000 1.438 235 I CB 0.461 38.197 38.000 -0.439 0.000 1.342 235 I HN 0.458 nan 8.210 nan 0.000 0.577 236 Q N 4.166 123.929 119.800 -0.062 0.000 2.418 236 Q HA 0.294 4.656 4.340 0.037 0.000 0.276 236 Q C 0.446 176.447 176.000 0.002 0.000 1.081 236 Q CA -0.660 55.120 55.803 -0.038 0.000 0.864 236 Q CB 1.024 29.742 28.738 -0.034 0.000 1.384 236 Q HN 0.631 nan 8.270 nan 0.000 0.467 237 D N 0.489 120.881 120.400 -0.015 0.000 2.172 237 D HA -0.239 4.424 4.640 0.037 0.000 0.196 237 D C 1.273 177.619 176.300 0.077 0.000 0.999 237 D CA 1.259 55.271 54.000 0.020 0.000 0.856 237 D CB 0.239 41.024 40.800 -0.026 0.000 0.934 237 D HN 0.368 nan 8.370 nan 0.000 0.453 238 E N 0.952 121.175 120.200 0.037 0.000 2.002 238 E HA -0.192 4.181 4.350 0.037 0.000 0.205 238 E C 1.950 178.596 176.600 0.076 0.000 1.020 238 E CA 1.185 57.609 56.400 0.041 0.000 0.856 238 E CB -0.158 29.546 29.700 0.007 0.000 0.788 238 E HN 0.268 nan 8.360 nan 0.000 0.477 239 K N -0.490 119.934 120.400 0.041 0.000 2.026 239 K HA -0.193 4.150 4.320 0.037 0.000 0.208 239 K C 2.338 178.956 176.600 0.030 0.000 1.048 239 K CA 1.340 57.635 56.287 0.014 0.000 0.929 239 K CB -0.502 31.979 32.500 -0.033 0.000 0.713 239 K HN 0.183 nan 8.250 nan 0.000 0.439 240 Y N 0.548 120.811 120.300 -0.061 0.000 2.069 240 Y HA -0.400 4.172 4.550 0.036 0.000 0.278 240 Y C 2.374 178.265 175.900 -0.014 0.000 1.175 240 Y CA 2.005 60.068 58.100 -0.062 0.000 1.134 240 Y CB -0.432 38.000 38.460 -0.047 0.000 0.965 240 Y HN 0.120 nan 8.280 nan 0.000 0.498 241 Y N 0.974 121.360 120.300 0.143 0.000 2.145 241 Y HA -0.301 4.269 4.550 0.034 0.000 0.286 241 Y C 2.466 178.313 175.900 -0.089 0.000 1.145 241 Y CA 2.145 60.267 58.100 0.037 0.000 1.148 241 Y CB -0.672 37.805 38.460 0.028 0.000 0.981 241 Y HN 0.281 nan 8.280 nan 0.000 0.507 242 Q N 0.003 119.789 119.800 -0.024 0.000 2.014 242 Q HA -0.258 4.105 4.340 0.037 0.000 0.207 242 Q C 2.346 178.207 176.000 -0.232 0.000 0.993 242 Q CA 2.538 58.268 55.803 -0.121 0.000 0.850 242 Q CB -0.429 28.284 28.738 -0.042 0.000 0.916 242 Q HN 0.547 nan 8.270 nan 0.000 0.417 243 I N 0.056 120.495 120.570 -0.219 0.000 2.127 243 I HA -0.358 3.834 4.170 0.037 0.000 0.241 243 I C 2.803 178.731 176.117 -0.316 0.000 1.075 243 I CA 0.952 62.101 61.300 -0.252 0.000 1.334 243 I CB -0.442 37.383 38.000 -0.291 0.000 1.040 243 I HN 0.437 nan 8.210 nan 0.000 0.405 244 C N 0.895 119.944 119.300 -0.418 0.000 2.473 244 C HA -0.186 4.296 4.460 0.037 0.000 0.279 244 C C 2.879 177.611 174.990 -0.430 0.000 1.250 244 C CA 1.261 60.041 59.018 -0.397 0.000 1.713 244 C CB -0.967 26.551 27.740 -0.370 0.000 2.066 244 C HN 0.521 nan 8.230 nan 0.000 0.474 245 E N 0.115 119.875 120.200 -0.733 0.000 2.267 245 E HA -0.180 4.193 4.350 0.037 0.000 0.197 245 E C 2.194 178.451 176.600 -0.571 0.000 0.998 245 E CA 1.261 57.073 56.400 -0.980 0.000 0.830 245 E CB -0.198 28.589 29.700 -1.522 0.000 0.751 245 E HN 0.727 nan 8.360 nan 0.000 0.491 246 S N -0.370 115.109 115.700 -0.369 0.000 2.329 246 S HA -0.114 4.378 4.470 0.037 0.000 0.215 246 S C 2.119 176.657 174.600 -0.104 0.000 1.031 246 S CA 1.439 59.523 58.200 -0.193 0.000 0.985 246 S CB -0.403 62.704 63.200 -0.154 0.000 0.917 246 S HN 0.165 nan 8.310 nan 0.000 0.441 247 V N 2.573 122.424 119.914 -0.105 0.000 2.252 247 V HA -0.176 3.966 4.120 0.037 0.000 0.249 247 V C 2.574 178.696 176.094 0.046 0.000 1.056 247 V CA 2.143 64.422 62.300 -0.035 0.000 1.022 247 V CB -0.937 30.852 31.823 -0.056 0.000 0.641 247 V HN 0.513 nan 8.190 nan 0.000 0.445 248 L N -0.259 121.004 121.223 0.066 0.000 2.261 248 L HA -0.231 4.132 4.340 0.037 0.000 0.216 248 L C 2.556 179.717 176.870 0.485 0.000 1.114 248 L CA 1.694 56.721 54.840 0.311 0.000 0.777 248 L CB -0.571 41.705 42.059 0.361 0.000 0.910 248 L HN 0.390 nan 8.230 nan 0.000 0.440 249 K N -0.039 120.541 120.400 0.300 0.000 2.007 249 K HA -0.154 4.188 4.320 0.037 0.000 0.206 249 K C 2.014 178.773 176.600 0.266 0.000 1.047 249 K CA 1.080 57.583 56.287 0.360 0.000 0.937 249 K CB 0.144 32.759 32.500 0.191 0.000 0.718 249 K HN 0.201 nan 8.250 nan 0.000 0.438 250 E N 0.747 121.038 120.200 0.151 0.000 2.023 250 E HA -0.175 4.197 4.350 0.037 0.000 0.196 250 E C 2.227 178.887 176.600 0.098 0.000 1.003 250 E CA 1.244 57.700 56.400 0.094 0.000 0.809 250 E CB -0.723 29.006 29.700 0.048 0.000 0.755 250 E HN 0.132 nan 8.360 nan 0.000 0.449 251 V N 1.341 121.318 119.914 0.107 0.000 2.278 251 V HA -0.300 3.843 4.120 0.037 0.000 0.251 251 V C 2.304 178.469 176.094 0.118 0.000 1.062 251 V CA 2.105 64.453 62.300 0.080 0.000 1.038 251 V CB -0.739 31.120 31.823 0.060 0.000 0.646 251 V HN 0.197 nan 8.190 nan 0.000 0.447 252 Y N 0.960 121.240 120.300 -0.033 0.000 2.070 252 Y HA -0.291 4.269 4.550 0.016 0.000 0.280 252 Y C 2.695 178.522 175.900 -0.122 0.000 1.148 252 Y CA 2.041 60.001 58.100 -0.233 0.000 1.125 252 Y CB -0.677 37.579 38.460 -0.340 0.000 0.975 252 Y HN 0.337 nan 8.280 nan 0.000 0.492 253 Q N -0.452 119.313 119.800 -0.059 0.000 2.014 253 Q HA -0.226 4.137 4.340 0.037 0.000 0.207 253 Q C 2.334 178.258 176.000 -0.128 0.000 0.993 253 Q CA 1.936 57.658 55.803 -0.135 0.000 0.850 253 Q CB -0.563 28.170 28.738 -0.008 0.000 0.916 253 Q HN 0.554 nan 8.270 nan 0.000 0.417 254 A N -1.028 121.771 122.820 -0.035 0.000 2.206 254 A HA -0.051 4.291 4.320 0.037 0.000 0.211 254 A C 1.404 179.024 177.584 0.061 0.000 1.158 254 A CA 0.585 52.619 52.037 -0.005 0.000 0.761 254 A CB -0.137 18.866 19.000 0.005 0.000 0.801 254 A HN 0.416 nan 8.150 nan 0.000 0.473 255 F N -0.449 119.421 119.950 -0.134 0.000 2.577 255 F HA 0.242 4.790 4.527 0.035 0.000 0.276 255 F C 0.584 176.296 175.800 -0.146 0.000 1.032 255 F CA 0.387 58.333 58.000 -0.089 0.000 1.297 255 F CB 0.132 39.098 39.000 -0.056 0.000 1.061 255 F HN 0.376 nan 8.300 nan 0.000 0.680 256 N N 1.775 120.335 118.700 -0.233 0.000 2.586 256 N HA -0.138 4.624 4.740 0.037 0.000 0.282 256 N C -2.700 172.654 175.510 -0.260 0.000 1.171 256 N CA -0.339 52.474 53.050 -0.395 0.000 0.733 256 N CB -0.252 38.020 38.487 -0.358 0.000 0.910 256 N HN 0.031 nan 8.380 nan 0.000 0.548 257 P HA 0.108 nan 4.420 nan 0.000 0.274 257 P C 0.309 177.610 177.300 0.003 0.000 1.256 257 P CA -0.335 62.818 63.100 0.087 0.000 0.795 257 P CB 0.653 32.484 31.700 0.219 0.000 1.038 258 K N -0.470 119.943 120.400 0.022 0.000 2.399 258 K HA 0.460 4.803 4.320 0.037 0.000 0.196 258 K C 0.484 176.960 176.600 -0.206 0.000 1.117 258 K CA 0.408 56.705 56.287 0.017 0.000 0.965 258 K CB 0.585 33.193 32.500 0.180 0.000 0.983 258 K HN 0.496 nan 8.250 nan 0.000 0.531 259 A N 0.456 123.137 122.820 -0.232 0.000 2.602 259 A HA 0.692 5.034 4.320 0.037 0.000 0.290 259 A C -1.430 176.083 177.584 -0.118 0.000 1.114 259 A CA -0.570 51.226 52.037 -0.401 0.000 0.683 259 A CB 1.796 20.307 19.000 -0.816 0.000 1.281 259 A HN -0.142 nan 8.150 nan 0.000 0.416 260 V N 0.326 120.186 119.914 -0.090 0.000 2.733 260 V HA 0.515 4.657 4.120 0.037 0.000 0.306 260 V C -0.959 175.134 176.094 -0.001 0.000 1.084 260 V CA -0.534 61.774 62.300 0.014 0.000 0.905 260 V CB 1.880 33.768 31.823 0.109 0.000 1.010 260 V HN 0.760 nan 8.190 nan 0.000 0.424 261 V N 5.752 125.694 119.914 0.046 0.000 2.334 261 V HA 0.466 4.608 4.120 0.037 0.000 0.281 261 V C -0.534 175.597 176.094 0.062 0.000 1.016 261 V CA -0.455 61.892 62.300 0.078 0.000 0.832 261 V CB 1.474 33.396 31.823 0.165 0.000 0.999 261 V HN 0.636 nan 8.190 nan 0.000 0.439 262 L N 5.122 126.333 121.223 -0.020 0.000 2.298 262 L HA 0.509 4.871 4.340 0.037 0.000 0.284 262 L C -0.142 176.691 176.870 -0.063 0.000 1.013 262 L CA 0.268 55.060 54.840 -0.080 0.000 0.824 262 L CB 1.448 43.471 42.059 -0.060 0.000 1.221 262 L HN 0.630 nan 8.230 nan 0.000 0.418 263 Q N 5.243 124.996 119.800 -0.078 0.000 2.274 263 Q HA 0.329 4.692 4.340 0.037 0.000 0.256 263 Q C -0.937 175.103 176.000 0.066 0.000 0.927 263 Q CA -0.220 55.592 55.803 0.016 0.000 0.939 263 Q CB 1.256 30.051 28.738 0.094 0.000 1.201 263 Q HN 0.831 nan 8.270 nan 0.000 0.426 264 L N 3.603 124.904 121.223 0.130 0.000 3.141 264 L HA 0.338 4.701 4.340 0.037 0.000 0.263 264 L C 0.877 178.023 176.870 0.461 0.000 1.312 264 L CA -0.648 54.355 54.840 0.273 0.000 1.012 264 L CB 0.769 43.029 42.059 0.334 0.000 1.408 264 L HN 0.665 nan 8.230 nan 0.000 0.559 265 G N 0.280 109.303 108.800 0.372 0.000 2.138 265 G HA2 0.126 4.108 3.960 0.037 0.000 0.244 265 G HA3 0.126 4.108 3.960 0.037 0.000 0.244 265 G C 0.923 176.030 174.900 0.346 0.000 1.166 265 G CA 0.370 45.734 45.100 0.440 0.000 0.902 265 G HN 0.513 nan 8.290 nan 0.000 0.460 266 A N 2.327 125.275 122.820 0.213 0.000 2.302 266 A HA 0.141 4.484 4.320 0.037 0.000 0.219 266 A C 1.684 179.226 177.584 -0.069 0.000 1.243 266 A CA 0.824 52.821 52.037 -0.066 0.000 0.856 266 A CB -0.001 18.686 19.000 -0.521 0.000 0.893 266 A HN 0.697 nan 8.150 nan 0.000 0.491 267 D N -0.319 120.101 120.400 0.033 0.000 2.338 267 D HA -0.102 4.561 4.640 0.037 0.000 0.239 267 D C 1.177 177.501 176.300 0.039 0.000 1.095 267 D CA 1.256 55.314 54.000 0.097 0.000 0.888 267 D CB -0.747 40.241 40.800 0.313 0.000 0.899 267 D HN 0.406 nan 8.370 nan 0.000 0.525 268 T N -2.833 111.734 114.554 0.021 0.000 2.990 268 T HA 0.179 4.551 4.350 0.037 0.000 0.249 268 T C 0.833 175.564 174.700 0.052 0.000 1.039 268 T CA -0.472 61.643 62.100 0.026 0.000 1.036 268 T CB -0.109 68.835 68.868 0.126 0.000 0.994 268 T HN -0.093 nan 8.240 nan 0.000 0.489 269 I N 3.109 123.673 120.570 -0.009 0.000 2.692 269 I HA 0.415 4.608 4.170 0.037 0.000 0.284 269 I C 1.106 177.205 176.117 -0.029 0.000 1.159 269 I CA -0.510 60.765 61.300 -0.042 0.000 1.423 269 I CB 0.228 38.169 38.000 -0.099 0.000 1.380 269 I HN 0.392 nan 8.210 nan 0.000 0.580 270 A N 4.688 127.488 122.820 -0.033 0.000 2.561 270 A HA 0.416 4.758 4.320 0.037 0.000 0.234 270 A C 1.382 178.940 177.584 -0.044 0.000 1.055 270 A CA 0.522 52.543 52.037 -0.027 0.000 0.756 270 A CB -0.659 18.319 19.000 -0.038 0.000 0.986 270 A HN 1.487 nan 8.150 nan 0.000 0.505 271 G N 1.422 110.202 108.800 -0.033 0.000 2.217 271 G HA2 -0.243 3.740 3.960 0.037 0.000 0.246 271 G HA3 -0.243 3.740 3.960 0.037 0.000 0.246 271 G C 0.080 174.959 174.900 -0.034 0.000 0.990 271 G CA 0.620 45.694 45.100 -0.043 0.000 0.627 271 G HN 1.124 nan 8.290 nan 0.000 0.522 272 D N 0.973 121.362 120.400 -0.018 0.000 2.382 272 D HA 0.480 5.143 4.640 0.037 0.000 0.245 272 D C -0.204 176.115 176.300 0.031 0.000 1.120 272 D CA -1.182 52.826 54.000 0.014 0.000 0.890 272 D CB 1.156 41.983 40.800 0.044 0.000 1.201 272 D HN 0.058 nan 8.370 nan 0.000 0.433 273 P HA -0.229 nan 4.420 nan 0.000 0.218 273 P C 1.341 178.660 177.300 0.030 0.000 1.152 273 P CA 1.228 64.338 63.100 0.016 0.000 0.857 273 P CB 0.072 31.766 31.700 -0.010 0.000 0.787 274 M N -1.995 117.644 119.600 0.065 0.000 2.419 274 M HA -0.134 4.369 4.480 0.037 0.000 0.260 274 M C 0.560 176.898 176.300 0.064 0.000 1.073 274 M CA 0.732 56.095 55.300 0.105 0.000 1.056 274 M CB -2.040 30.656 32.600 0.160 0.000 1.394 274 M HN -0.044 nan 8.290 nan 0.000 0.444 275 C N 1.337 120.657 119.300 0.034 0.000 2.955 275 C HA -0.172 4.310 4.460 0.037 0.000 0.234 275 C C 1.739 176.730 174.990 0.002 0.000 1.398 275 C CA 0.449 59.478 59.018 0.018 0.000 2.269 275 C CB -2.662 25.087 27.740 0.015 0.000 1.470 275 C HN 0.601 nan 8.230 nan 0.000 0.438 276 S N -1.564 114.130 115.700 -0.010 0.000 3.334 276 S HA 0.378 4.870 4.470 0.037 0.000 0.224 276 S C 0.482 175.219 174.600 0.229 0.000 0.959 276 S CA -0.007 58.181 58.200 -0.019 0.000 0.815 276 S CB 0.046 63.070 63.200 -0.293 0.000 0.861 276 S HN 0.593 nan 8.310 nan 0.000 0.596 277 F N 2.012 121.931 119.950 -0.051 0.000 2.362 277 F HA 0.407 4.956 4.527 0.037 0.000 0.311 277 F C 0.844 176.620 175.800 -0.040 0.000 1.161 277 F CA -0.636 57.345 58.000 -0.032 0.000 1.085 277 F CB 0.473 39.465 39.000 -0.013 0.000 1.311 277 F HN 0.153 nan 8.300 nan 0.000 0.524 278 N N 1.458 120.240 118.700 0.137 0.000 2.642 278 N HA 0.164 4.926 4.740 0.037 0.000 0.308 278 N C -1.021 174.485 175.510 -0.006 0.000 1.914 278 N CA -0.124 52.949 53.050 0.039 0.000 0.893 278 N CB 0.163 38.655 38.487 0.008 0.000 1.322 278 N HN 0.336 nan 8.380 nan 0.000 0.490 279 M N 0.184 119.782 119.600 -0.004 0.000 2.368 279 M HA 0.393 4.895 4.480 0.037 0.000 0.311 279 M C 0.555 176.807 176.300 -0.080 0.000 1.168 279 M CA -0.322 54.933 55.300 -0.075 0.000 1.044 279 M CB 1.158 33.675 32.600 -0.139 0.000 1.506 279 M HN 0.314 nan 8.290 nan 0.000 0.475 280 T N -2.098 112.395 114.554 -0.102 0.000 2.876 280 T HA 0.506 4.878 4.350 0.037 0.000 0.289 280 T C -2.135 172.492 174.700 -0.122 0.000 1.014 280 T CA -1.680 60.347 62.100 -0.121 0.000 0.986 280 T CB 2.107 70.892 68.868 -0.138 0.000 1.021 280 T HN 0.429 nan 8.240 nan 0.000 0.458 281 P HA -0.155 nan 4.420 nan 0.000 0.219 281 P C 1.571 178.884 177.300 0.023 0.000 1.145 281 P CA 0.656 63.731 63.100 -0.041 0.000 0.813 281 P CB -0.107 31.554 31.700 -0.066 0.000 0.771 282 V N 0.349 120.147 119.914 -0.194 0.000 2.358 282 V HA -0.141 4.001 4.120 0.037 0.000 0.246 282 V C 2.880 179.010 176.094 0.061 0.000 1.047 282 V CA 2.390 64.648 62.300 -0.069 0.000 1.035 282 V CB -1.784 29.928 31.823 -0.184 0.000 0.658 282 V HN 0.182 nan 8.190 nan 0.000 0.452 283 G N 0.485 109.280 108.800 -0.009 0.000 2.484 283 G HA2 -0.203 3.780 3.960 0.037 0.000 0.215 283 G HA3 -0.203 3.780 3.960 0.037 0.000 0.215 283 G C 1.467 176.413 174.900 0.077 0.000 1.219 283 G CA 0.968 46.075 45.100 0.012 0.000 0.791 283 G HN 0.328 nan 8.290 nan 0.000 0.550 284 I N 2.255 122.844 120.570 0.031 0.000 2.185 284 I HA -0.191 4.001 4.170 0.037 0.000 0.246 284 I C 3.031 179.244 176.117 0.160 0.000 1.088 284 I CA 1.452 62.805 61.300 0.088 0.000 1.347 284 I CB -1.665 36.386 38.000 0.084 0.000 1.041 284 I HN 0.247 nan 8.210 nan 0.000 0.415 285 G N 1.035 109.947 108.800 0.186 0.000 2.476 285 G HA2 -0.284 3.698 3.960 0.037 0.000 0.218 285 G HA3 -0.284 3.698 3.960 0.037 0.000 0.218 285 G C 1.785 176.742 174.900 0.094 0.000 1.164 285 G CA 0.763 45.956 45.100 0.156 0.000 0.768 285 G HN 0.378 nan 8.290 nan 0.000 0.560 286 K N -0.422 120.023 120.400 0.075 0.000 2.103 286 K HA -0.102 4.240 4.320 0.037 0.000 0.207 286 K C 2.617 179.384 176.600 0.278 0.000 1.048 286 K CA 1.223 57.504 56.287 -0.009 0.000 0.930 286 K CB -0.367 31.886 32.500 -0.412 0.000 0.716 286 K HN 0.376 nan 8.250 nan 0.000 0.444 287 C N 0.595 120.110 119.300 0.359 0.000 2.446 287 C HA -0.062 4.421 4.460 0.037 0.000 0.277 287 C C 2.517 177.600 174.990 0.155 0.000 1.275 287 C CA 0.035 59.244 59.018 0.319 0.000 1.727 287 C CB -0.735 27.175 27.740 0.283 0.000 2.010 287 C HN 0.447 nan 8.230 nan 0.000 0.486 288 L N 1.682 122.970 121.223 0.108 0.000 1.989 288 L HA -0.153 4.209 4.340 0.037 0.000 0.211 288 L C 2.446 179.289 176.870 -0.046 0.000 1.071 288 L CA 1.942 56.795 54.840 0.021 0.000 0.749 288 L CB -0.795 41.285 42.059 0.036 0.000 0.890 288 L HN 0.255 nan 8.230 nan 0.000 0.431 289 K N -1.654 118.738 120.400 -0.014 0.000 2.044 289 K HA -0.278 4.064 4.320 0.037 0.000 0.210 289 K C 2.193 178.730 176.600 -0.104 0.000 1.049 289 K CA 2.137 58.392 56.287 -0.053 0.000 0.927 289 K CB -0.610 31.878 32.500 -0.021 0.000 0.713 289 K HN 0.385 nan 8.250 nan 0.000 0.443 290 Y N 1.548 121.756 120.300 -0.154 0.000 2.207 290 Y HA -0.226 4.352 4.550 0.047 0.000 0.287 290 Y C 1.813 177.259 175.900 -0.756 0.000 1.156 290 Y CA 1.405 59.324 58.100 -0.301 0.000 1.182 290 Y CB -0.085 38.276 38.460 -0.165 0.000 0.979 290 Y HN 0.009 nan 8.280 nan 0.000 0.521 291 I N -0.807 119.330 120.570 -0.721 0.000 2.193 291 I HA -0.311 3.881 4.170 0.037 0.000 0.240 291 I C 2.291 177.945 176.117 -0.771 0.000 1.084 291 I CA 1.151 61.757 61.300 -1.158 0.000 1.365 291 I CB -0.493 37.186 38.000 -0.535 0.000 1.064 291 I HN 0.201 nan 8.210 nan 0.000 0.410 292 L N 0.621 121.603 121.223 -0.402 0.000 2.081 292 L HA -0.291 4.072 4.340 0.037 0.000 0.212 292 L C 2.753 179.482 176.870 -0.234 0.000 1.080 292 L CA 1.452 56.152 54.840 -0.233 0.000 0.754 292 L CB -0.745 41.219 42.059 -0.159 0.000 0.893 292 L HN 0.427 nan 8.230 nan 0.000 0.433 293 Q N -0.151 119.438 119.800 -0.352 0.000 2.248 293 Q HA -0.249 4.113 4.340 0.037 0.000 0.208 293 Q C 1.806 177.703 176.000 -0.171 0.000 0.984 293 Q CA 1.601 57.239 55.803 -0.276 0.000 0.875 293 Q CB -0.212 28.320 28.738 -0.342 0.000 0.910 293 Q HN 0.572 nan 8.270 nan 0.000 0.433 294 W N 0.921 122.034 121.300 -0.311 0.000 2.611 294 W HA -0.006 4.665 4.660 0.018 0.000 0.251 294 W C 0.715 177.154 176.519 -0.134 0.000 1.265 294 W CA 0.677 57.842 57.345 -0.300 0.000 1.295 294 W CB -0.521 28.673 29.460 -0.442 0.000 1.129 294 W HN 0.394 nan 8.180 nan 0.000 0.630 295 Q N -0.774 119.074 119.800 0.079 0.000 2.437 295 Q HA -0.224 4.138 4.340 0.037 0.000 0.274 295 Q C 0.024 176.059 176.000 0.059 0.000 1.165 295 Q CA 0.416 56.247 55.803 0.046 0.000 0.925 295 Q CB -1.929 26.831 28.738 0.036 0.000 1.327 295 Q HN 0.236 nan 8.270 nan 0.000 0.505 296 L N -0.622 120.649 121.223 0.080 0.000 2.431 296 L HA 0.637 4.999 4.340 0.037 0.000 0.260 296 L C 0.786 177.627 176.870 -0.048 0.000 1.098 296 L CA -0.523 54.331 54.840 0.024 0.000 0.800 296 L CB 0.515 42.600 42.059 0.044 0.000 1.210 296 L HN 0.180 nan 8.230 nan 0.000 0.465 297 A N 0.621 123.344 122.820 -0.162 0.000 2.477 297 A HA 0.452 4.795 4.320 0.037 0.000 0.246 297 A C -0.171 177.311 177.584 -0.169 0.000 1.078 297 A CA 0.162 52.089 52.037 -0.182 0.000 0.770 297 A CB -0.206 18.598 19.000 -0.328 0.000 1.011 297 A HN 0.663 nan 8.150 nan 0.000 0.494 298 T N 2.925 117.417 114.554 -0.105 0.000 2.881 298 T HA 0.484 4.857 4.350 0.037 0.000 0.290 298 T C -0.681 173.961 174.700 -0.098 0.000 1.000 298 T CA -0.278 61.770 62.100 -0.087 0.000 0.978 298 T CB 1.108 69.937 68.868 -0.065 0.000 0.997 298 T HN 0.572 nan 8.240 nan 0.000 0.443 299 L N 4.189 125.355 121.223 -0.094 0.000 2.276 299 L HA 0.592 4.954 4.340 0.037 0.000 0.286 299 L C -1.228 175.554 176.870 -0.147 0.000 1.024 299 L CA -0.929 53.843 54.840 -0.113 0.000 0.826 299 L CB 0.459 42.471 42.059 -0.078 0.000 1.211 299 L HN 0.555 nan 8.230 nan 0.000 0.422 300 I N 5.416 125.838 120.570 -0.246 0.000 2.396 300 I HA 0.388 4.581 4.170 0.037 0.000 0.292 300 I C -0.192 175.654 176.117 -0.453 0.000 0.999 300 I CA 0.134 61.218 61.300 -0.361 0.000 1.310 300 I CB 1.454 39.126 38.000 -0.548 0.000 1.404 300 I HN 0.447 nan 8.210 nan 0.000 0.496 301 L N 4.279 125.288 121.223 -0.357 0.000 2.371 301 L HA 0.665 5.027 4.340 0.037 0.000 0.262 301 L C 0.801 177.514 176.870 -0.262 0.000 1.006 301 L CA -0.666 53.992 54.840 -0.304 0.000 0.818 301 L CB 1.862 43.852 42.059 -0.114 0.000 1.354 301 L HN 0.715 nan 8.230 nan 0.000 0.415 302 G N -0.259 108.361 108.800 -0.300 0.000 3.287 302 G HA2 0.627 4.609 3.960 0.037 0.000 0.172 302 G HA3 0.627 4.609 3.960 0.037 0.000 0.172 302 G C 0.340 175.276 174.900 0.060 0.000 1.922 302 G CA 0.388 45.209 45.100 -0.466 0.000 0.952 302 G HN 1.044 nan 8.290 nan 0.000 0.520 303 G N -1.621 107.339 108.800 0.266 0.000 2.395 303 G HA2 0.432 4.414 3.960 0.037 0.000 0.201 303 G HA3 0.432 4.414 3.960 0.037 0.000 0.201 303 G C 0.627 175.850 174.900 0.538 0.000 1.206 303 G CA 0.154 45.530 45.100 0.460 0.000 1.210 303 G HN 1.616 nan 8.290 nan 0.000 0.557 304 G N -0.351 108.646 108.800 0.328 0.000 2.720 304 G HA2 0.649 4.632 3.960 0.037 0.000 0.237 304 G HA3 0.649 4.632 3.960 0.037 0.000 0.237 304 G C 0.739 175.545 174.900 -0.155 0.000 1.239 304 G CA 1.395 46.543 45.100 0.080 0.000 0.847 304 G HN 2.389 nan 8.290 nan 0.000 0.593 305 G N -0.663 107.711 108.800 -0.709 0.000 2.177 305 G HA2 0.288 4.270 3.960 0.037 0.000 0.202 305 G HA3 0.288 4.270 3.960 0.037 0.000 0.202 305 G C -0.700 173.724 174.900 -0.792 0.000 1.581 305 G CA -0.517 44.227 45.100 -0.595 0.000 0.983 305 G HN 0.727 nan 8.290 nan 0.000 0.689 306 Y N 0.942 121.169 120.300 -0.121 0.000 2.648 306 Y HA 0.336 4.908 4.550 0.038 0.000 0.270 306 Y C 1.163 176.990 175.900 -0.120 0.000 1.043 306 Y CA -0.580 57.456 58.100 -0.106 0.000 1.238 306 Y CB 1.205 39.616 38.460 -0.083 0.000 1.385 306 Y HN 0.503 nan 8.280 nan 0.000 0.569 307 N N 2.431 121.107 118.700 -0.039 0.000 2.918 307 N HA 0.145 4.907 4.740 0.037 0.000 0.247 307 N C 0.935 176.333 175.510 -0.187 0.000 1.117 307 N CA 0.189 53.182 53.050 -0.095 0.000 1.005 307 N CB 0.193 38.618 38.487 -0.104 0.000 1.297 307 N HN 0.342 nan 8.380 nan 0.000 0.513 308 L N 1.589 122.703 121.223 -0.180 0.000 1.976 308 L HA -0.323 4.039 4.340 0.037 0.000 0.223 308 L C 2.346 179.027 176.870 -0.315 0.000 1.081 308 L CA 2.140 56.836 54.840 -0.240 0.000 0.784 308 L CB -1.275 40.672 42.059 -0.188 0.000 0.896 308 L HN 0.451 nan 8.230 nan 0.000 0.438 309 A N 0.444 123.040 122.820 -0.374 0.000 1.881 309 A HA -0.313 4.029 4.320 0.037 0.000 0.219 309 A C 2.040 179.420 177.584 -0.341 0.000 1.215 309 A CA 2.655 54.342 52.037 -0.582 0.000 0.648 309 A CB -0.931 17.693 19.000 -0.627 0.000 0.832 309 A HN 0.507 nan 8.150 nan 0.000 0.455 310 N N -0.651 117.887 118.700 -0.270 0.000 2.061 310 N HA -0.116 4.647 4.740 0.037 0.000 0.193 310 N C 1.783 177.107 175.510 -0.310 0.000 1.030 310 N CA 2.021 54.936 53.050 -0.225 0.000 0.856 310 N CB -0.953 37.414 38.487 -0.201 0.000 1.023 310 N HN 0.549 nan 8.380 nan 0.000 0.424 311 T N 0.597 114.899 114.554 -0.421 0.000 2.699 311 T HA -0.170 4.202 4.350 0.037 0.000 0.268 311 T C 1.860 176.135 174.700 -0.708 0.000 1.036 311 T CA 1.542 63.207 62.100 -0.726 0.000 1.147 311 T CB -0.510 67.876 68.868 -0.803 0.000 0.862 311 T HN 0.386 nan 8.240 nan 0.000 0.446 312 A N 2.129 124.715 122.820 -0.390 0.000 1.845 312 A HA -0.169 4.173 4.320 0.037 0.000 0.215 312 A C 2.352 179.851 177.584 -0.142 0.000 1.195 312 A CA 1.707 53.628 52.037 -0.194 0.000 0.616 312 A CB -0.589 18.419 19.000 0.012 0.000 0.832 312 A HN 0.512 nan 8.150 nan 0.000 0.443 313 R N -0.868 119.601 120.500 -0.051 0.000 2.096 313 R HA -0.218 4.145 4.340 0.037 0.000 0.240 313 R C 2.395 178.626 176.300 -0.116 0.000 1.139 313 R CA 1.520 57.586 56.100 -0.056 0.000 0.952 313 R CB -1.438 28.847 30.300 -0.025 0.000 0.854 313 R HN 0.662 nan 8.270 nan 0.000 0.436 314 C N 0.473 119.655 119.300 -0.196 0.000 2.418 314 C HA -0.134 4.348 4.460 0.037 0.000 0.280 314 C C 2.433 177.383 174.990 -0.067 0.000 1.223 314 C CA 0.614 59.540 59.018 -0.153 0.000 1.736 314 C CB -1.115 26.444 27.740 -0.302 0.000 2.056 314 C HN 0.634 nan 8.230 nan 0.000 0.459 315 W N 0.878 121.919 121.300 -0.432 0.000 2.374 315 W HA -0.006 4.676 4.660 0.038 0.000 0.288 315 W C 2.609 178.763 176.519 -0.608 0.000 1.218 315 W CA 1.620 58.435 57.345 -0.883 0.000 1.245 315 W CB -1.838 26.701 29.460 -1.535 0.000 1.126 315 W HN 0.393 nan 8.180 nan 0.000 0.545 316 T N -0.327 114.119 114.554 -0.181 0.000 2.737 316 T HA -0.261 4.111 4.350 0.037 0.000 0.265 316 T C 1.504 176.111 174.700 -0.155 0.000 1.038 316 T CA 1.627 63.619 62.100 -0.180 0.000 1.144 316 T CB -0.859 67.871 68.868 -0.231 0.000 0.866 316 T HN 0.136 nan 8.240 nan 0.000 0.434 317 Y N 2.060 122.225 120.300 -0.224 0.000 2.165 317 Y HA -0.106 4.467 4.550 0.038 0.000 0.286 317 Y C 1.948 177.796 175.900 -0.088 0.000 1.155 317 Y CA 1.078 59.066 58.100 -0.187 0.000 1.164 317 Y CB -0.655 37.714 38.460 -0.151 0.000 0.978 317 Y HN 0.129 nan 8.280 nan 0.000 0.513 318 L N -0.838 120.302 121.223 -0.137 0.000 2.046 318 L HA -0.238 4.124 4.340 0.037 0.000 0.208 318 L C 2.343 179.194 176.870 -0.032 0.000 1.077 318 L CA 1.852 56.627 54.840 -0.108 0.000 0.747 318 L CB -1.044 41.122 42.059 0.178 0.000 0.896 318 L HN 0.208 nan 8.230 nan 0.000 0.432 319 T N -0.204 114.396 114.554 0.077 0.000 2.720 319 T HA -0.156 4.217 4.350 0.037 0.000 0.268 319 T C 1.841 176.501 174.700 -0.067 0.000 1.037 319 T CA 1.371 63.532 62.100 0.102 0.000 1.144 319 T CB -0.580 68.351 68.868 0.105 0.000 0.864 319 T HN 0.585 nan 8.240 nan 0.000 0.444 320 G N 1.258 109.955 108.800 -0.171 0.000 2.459 320 G HA2 -0.201 3.781 3.960 0.037 0.000 0.217 320 G HA3 -0.201 3.781 3.960 0.037 0.000 0.217 320 G C 1.710 176.480 174.900 -0.216 0.000 1.183 320 G CA 1.031 46.009 45.100 -0.203 0.000 0.776 320 G HN 0.435 nan 8.290 nan 0.000 0.552 321 V N 1.463 121.173 119.914 -0.340 0.000 2.282 321 V HA -0.233 3.909 4.120 0.037 0.000 0.249 321 V C 2.783 178.787 176.094 -0.150 0.000 1.057 321 V CA 1.800 63.931 62.300 -0.282 0.000 1.032 321 V CB -0.485 31.133 31.823 -0.341 0.000 0.645 321 V HN 0.416 nan 8.190 nan 0.000 0.447 322 I N -0.555 119.950 120.570 -0.108 0.000 2.530 322 I HA -0.220 3.973 4.170 0.037 0.000 0.257 322 I C 1.778 177.857 176.117 -0.064 0.000 1.179 322 I CA 1.474 62.732 61.300 -0.070 0.000 1.440 322 I CB -0.144 37.832 38.000 -0.041 0.000 1.087 322 I HN 0.304 nan 8.210 nan 0.000 0.440 323 L N 0.038 121.219 121.223 -0.070 0.000 2.667 323 L HA 0.283 4.646 4.340 0.037 0.000 0.232 323 L C 1.436 178.274 176.870 -0.053 0.000 1.138 323 L CA 0.135 54.944 54.840 -0.053 0.000 0.921 323 L CB -0.049 41.982 42.059 -0.046 0.000 1.180 323 L HN 0.373 nan 8.230 nan 0.000 0.487 324 G N 0.829 109.587 108.800 -0.070 0.000 2.258 324 G HA2 -0.264 3.719 3.960 0.037 0.000 0.274 324 G HA3 -0.264 3.719 3.960 0.037 0.000 0.274 324 G C 0.230 175.099 174.900 -0.051 0.000 1.021 324 G CA 0.368 45.431 45.100 -0.061 0.000 0.798 324 G HN 0.191 nan 8.290 nan 0.000 0.507 325 K N 0.180 120.543 120.400 -0.061 0.000 2.123 325 K HA 0.606 4.948 4.320 0.037 0.000 0.259 325 K C 0.099 176.674 176.600 -0.042 0.000 0.960 325 K CA -0.328 55.936 56.287 -0.040 0.000 0.872 325 K CB 1.457 33.939 32.500 -0.031 0.000 1.079 325 K HN 0.072 nan 8.250 nan 0.000 0.440 326 T N 3.499 118.051 114.554 -0.004 0.000 2.756 326 T HA 0.362 4.735 4.350 0.037 0.000 0.290 326 T C 0.079 174.810 174.700 0.052 0.000 0.985 326 T CA -0.768 61.346 62.100 0.023 0.000 0.955 326 T CB 0.486 69.373 68.868 0.031 0.000 0.930 326 T HN 0.092 nan 8.240 nan 0.000 0.451 327 L N 2.889 124.147 121.223 0.058 0.000 2.421 327 L HA 0.555 4.917 4.340 0.037 0.000 0.263 327 L C 1.087 178.072 176.870 0.192 0.000 1.122 327 L CA -0.626 54.291 54.840 0.129 0.000 0.804 327 L CB 0.574 42.542 42.059 -0.151 0.000 1.150 327 L HN 0.723 nan 8.230 nan 0.000 0.457 328 S N -0.461 115.430 115.700 0.318 0.000 2.616 328 S HA 0.314 4.806 4.470 0.037 0.000 0.277 328 S C 1.036 175.758 174.600 0.204 0.000 1.234 328 S CA -0.539 57.772 58.200 0.184 0.000 1.028 328 S CB 1.510 64.773 63.200 0.105 0.000 0.988 328 S HN 0.514 nan 8.310 nan 0.000 0.522 329 S N 0.946 116.713 115.700 0.111 0.000 2.368 329 S HA -0.059 4.433 4.470 0.037 0.000 0.225 329 S C 0.657 175.320 174.600 0.105 0.000 1.030 329 S CA 0.918 59.171 58.200 0.089 0.000 0.999 329 S CB -0.493 62.735 63.200 0.047 0.000 0.844 329 S HN 0.764 nan 8.310 nan 0.000 0.459 330 E N 1.969 122.219 120.200 0.083 0.000 2.614 330 E HA -0.040 4.332 4.350 0.037 0.000 0.245 330 E C -0.257 176.376 176.600 0.054 0.000 1.039 330 E CA 0.239 56.685 56.400 0.077 0.000 0.948 330 E CB -0.001 29.725 29.700 0.044 0.000 0.937 330 E HN 0.239 nan 8.360 nan 0.000 0.498 331 I N 6.501 127.123 120.570 0.087 0.000 2.505 331 I HA 0.032 4.224 4.170 0.037 0.000 0.287 331 I C -1.917 174.250 176.117 0.084 0.000 1.104 331 I CA -2.021 59.281 61.300 0.002 0.000 1.387 331 I CB -0.184 37.723 38.000 -0.155 0.000 1.404 331 I HN 0.055 nan 8.210 nan 0.000 0.528 332 P HA -0.008 nan 4.420 nan 0.000 0.264 332 P C -0.299 177.137 177.300 0.228 0.000 1.193 332 P CA -0.076 62.964 63.100 -0.099 0.000 0.763 332 P CB 0.421 31.881 31.700 -0.400 0.000 0.810 333 D N 2.917 123.424 120.400 0.178 0.000 2.488 333 D HA 0.038 4.700 4.640 0.037 0.000 0.238 333 D C 0.246 176.715 176.300 0.281 0.000 1.138 333 D CA 0.900 55.001 54.000 0.169 0.000 0.873 333 D CB 0.309 40.984 40.800 -0.207 0.000 1.183 333 D HN 0.475 nan 8.370 nan 0.000 0.458 334 H N 0.702 119.866 119.070 0.157 0.000 2.883 334 H HA 0.177 4.755 4.556 0.038 0.000 0.277 334 H C 0.399 175.801 175.328 0.123 0.000 1.451 334 H CA -0.732 55.380 56.048 0.107 0.000 1.157 334 H CB 0.404 30.233 29.762 0.113 0.000 1.851 334 H HN 0.488 nan 8.280 nan 0.000 0.566 335 E N 0.029 120.225 120.200 -0.007 0.000 2.187 335 E HA -0.150 4.222 4.350 0.037 0.000 0.199 335 E C -0.019 176.227 176.600 -0.590 0.000 1.004 335 E CA 1.809 58.044 56.400 -0.276 0.000 0.813 335 E CB -0.058 29.486 29.700 -0.260 0.000 0.736 335 E HN 0.390 nan 8.360 nan 0.000 0.468 336 F N -1.257 118.441 119.950 -0.420 0.000 2.683 336 F HA 0.190 4.739 4.527 0.038 0.000 0.306 336 F C 1.000 176.718 175.800 -0.137 0.000 1.102 336 F CA -0.633 57.257 58.000 -0.185 0.000 1.244 336 F CB -0.100 38.953 39.000 0.087 0.000 1.029 336 F HN -0.022 nan 8.300 nan 0.000 0.545 337 F N 1.398 121.116 119.950 -0.387 0.000 2.063 337 F HA -0.422 4.127 4.527 0.037 0.000 0.297 337 F C 2.749 178.735 175.800 0.310 0.000 1.099 337 F CA 2.516 60.516 58.000 -0.000 0.000 1.220 337 F CB -0.666 38.293 39.000 -0.068 0.000 0.972 337 F HN 0.115 nan 8.300 nan 0.000 0.487 338 T N -0.185 114.603 114.554 0.390 0.000 2.649 338 T HA -0.344 4.028 4.350 0.037 0.000 0.268 338 T C 2.057 176.931 174.700 0.290 0.000 1.036 338 T CA 2.092 64.402 62.100 0.350 0.000 1.157 338 T CB -0.834 68.158 68.868 0.205 0.000 0.861 338 T HN 0.460 nan 8.240 nan 0.000 0.445 339 A N -0.330 122.610 122.820 0.200 0.000 2.076 339 A HA -0.029 4.313 4.320 0.037 0.000 0.220 339 A C 1.455 178.901 177.584 -0.229 0.000 1.160 339 A CA 1.392 53.417 52.037 -0.019 0.000 0.653 339 A CB -0.866 18.075 19.000 -0.100 0.000 0.801 339 A HN 0.759 nan 8.150 nan 0.000 0.455 340 Y N 0.622 120.881 120.300 -0.069 0.000 2.676 340 Y HA 0.373 4.945 4.550 0.037 0.000 0.331 340 Y C 1.580 177.111 175.900 -0.614 0.000 1.128 340 Y CA -0.789 57.173 58.100 -0.230 0.000 1.360 340 Y CB -0.879 37.470 38.460 -0.184 0.000 1.176 340 Y HN 0.229 nan 8.280 nan 0.000 0.518 341 G N 1.697 110.218 108.800 -0.465 0.000 2.636 341 G HA2 0.214 4.196 3.960 0.037 0.000 0.246 341 G HA3 0.214 4.196 3.960 0.037 0.000 0.246 341 G C -1.423 173.171 174.900 -0.510 0.000 1.216 341 G CA -0.829 43.803 45.100 -0.781 0.000 0.854 341 G HN 0.176 nan 8.290 nan 0.000 0.572 342 P HA 0.219 nan 4.420 nan 0.000 0.282 342 P C -0.088 176.974 177.300 -0.397 0.000 1.373 342 P CA 0.146 63.011 63.100 -0.392 0.000 1.001 342 P CB 1.121 32.756 31.700 -0.108 0.000 1.489 343 D N -0.749 119.369 120.400 -0.471 0.000 2.423 343 D HA 0.030 4.692 4.640 0.037 0.000 0.208 343 D C -0.038 176.232 176.300 -0.050 0.000 1.068 343 D CA 0.006 53.913 54.000 -0.156 0.000 0.860 343 D CB -0.073 40.672 40.800 -0.093 0.000 0.992 343 D HN 0.026 nan 8.370 nan 0.000 0.504 344 Y N 0.254 120.544 120.300 -0.017 0.000 3.037 344 Y HA -0.255 4.317 4.550 0.037 0.000 0.204 344 Y C 0.150 176.029 175.900 -0.036 0.000 1.275 344 Y CA -0.211 57.836 58.100 -0.088 0.000 1.066 344 Y CB -2.309 36.080 38.460 -0.118 0.000 1.305 344 Y HN -0.118 nan 8.280 nan 0.000 0.499 345 V N -3.240 116.691 119.914 0.028 0.000 3.074 345 V HA 0.610 4.752 4.120 0.037 0.000 0.314 345 V C 0.587 176.690 176.094 0.014 0.000 1.117 345 V CA -1.143 61.177 62.300 0.034 0.000 1.014 345 V CB 1.920 33.752 31.823 0.015 0.000 1.057 345 V HN 0.082 nan 8.190 nan 0.000 0.438 346 L N 0.674 121.908 121.223 0.018 0.000 2.095 346 L HA 0.287 4.650 4.340 0.037 0.000 0.204 346 L C 1.278 178.098 176.870 -0.083 0.000 1.080 346 L CA 1.456 56.285 54.840 -0.018 0.000 0.759 346 L CB -0.662 41.390 42.059 -0.011 0.000 0.914 346 L HN 0.924 nan 8.230 nan 0.000 0.439 347 E N 0.175 120.316 120.200 -0.097 0.000 2.436 347 E HA 0.169 4.541 4.350 0.037 0.000 0.262 347 E C -0.448 176.079 176.600 -0.122 0.000 1.063 347 E CA 0.724 57.040 56.400 -0.141 0.000 0.944 347 E CB 0.371 30.002 29.700 -0.115 0.000 0.950 347 E HN 0.216 nan 8.360 nan 0.000 0.444 348 I N 1.344 121.828 120.570 -0.144 0.000 2.509 348 I HA 0.243 4.435 4.170 0.037 0.000 0.293 348 I C -0.455 175.598 176.117 -0.107 0.000 1.020 348 I CA -0.725 60.503 61.300 -0.120 0.000 1.088 348 I CB 2.197 40.119 38.000 -0.131 0.000 1.267 348 I HN 0.313 nan 8.210 nan 0.000 0.430 349 T N 6.255 120.757 114.554 -0.086 0.000 2.771 349 T HA 0.355 4.727 4.350 0.037 0.000 0.281 349 T C -2.368 172.294 174.700 -0.063 0.000 0.982 349 T CA -1.163 60.894 62.100 -0.072 0.000 0.978 349 T CB 1.150 69.981 68.868 -0.061 0.000 0.930 349 T HN 0.382 nan 8.240 nan 0.000 0.447 350 P HA 0.082 nan 4.420 nan 0.000 0.264 350 P C 0.262 177.539 177.300 -0.038 0.000 1.193 350 P CA -0.210 62.862 63.100 -0.047 0.000 0.763 350 P CB 0.444 32.116 31.700 -0.045 0.000 0.810 351 S N 2.439 118.120 115.700 -0.032 0.000 2.612 351 S HA 0.019 4.512 4.470 0.037 0.000 0.253 351 S C 0.438 175.024 174.600 -0.023 0.000 1.346 351 S CA -0.641 57.543 58.200 -0.027 0.000 0.976 351 S CB 0.084 63.272 63.200 -0.021 0.000 0.949 351 S HN 0.690 nan 8.310 nan 0.000 0.584 352 C N 2.672 121.959 119.300 -0.021 0.000 2.364 352 C HA 0.538 5.020 4.460 0.037 0.000 0.405 352 C C 0.315 175.295 174.990 -0.016 0.000 1.122 352 C CA -0.755 58.251 59.018 -0.019 0.000 1.601 352 C CB -2.347 25.382 27.740 -0.019 0.000 1.601 352 C HN 0.861 nan 8.230 nan 0.000 0.509 353 R N 3.129 123.620 120.500 -0.015 0.000 2.803 353 R HA 0.830 5.192 4.340 0.037 0.000 0.276 353 R C -2.831 173.459 176.300 -0.015 0.000 0.978 353 R CA -1.342 54.751 56.100 -0.012 0.000 0.939 353 R CB 0.615 30.910 30.300 -0.007 0.000 1.179 353 R HN 0.284 nan 8.270 nan 0.000 0.472 354 P HA 0.075 nan 4.420 nan 0.000 0.277 354 P C -1.162 176.123 177.300 -0.024 0.000 1.240 354 P CA -0.286 62.801 63.100 -0.021 0.000 0.798 354 P CB 0.944 32.633 31.700 -0.020 0.000 0.979 355 D N 1.535 121.916 120.400 -0.032 0.000 2.468 355 D HA 0.070 4.732 4.640 0.037 0.000 0.218 355 D C 0.653 176.925 176.300 -0.046 0.000 1.155 355 D CA -0.373 53.601 54.000 -0.044 0.000 0.924 355 D CB 0.116 40.885 40.800 -0.051 0.000 1.029 355 D HN 0.126 nan 8.370 nan 0.000 0.515 356 R N 2.843 123.318 120.500 -0.041 0.000 2.386 356 R HA 0.067 4.429 4.340 0.037 0.000 0.216 356 R C -0.046 176.228 176.300 -0.042 0.000 1.119 356 R CA -0.004 56.075 56.100 -0.036 0.000 1.158 356 R CB -0.299 29.984 30.300 -0.028 0.000 1.057 356 R HN 0.342 nan 8.270 nan 0.000 0.489 357 N N 2.340 121.006 118.700 -0.056 0.000 2.918 357 N HA -0.021 4.741 4.740 0.037 0.000 0.247 357 N C -0.517 174.959 175.510 -0.056 0.000 1.117 357 N CA -0.060 52.952 53.050 -0.063 0.000 1.005 357 N CB 0.956 39.389 38.487 -0.091 0.000 1.297 357 N HN 0.153 nan 8.380 nan 0.000 0.513 358 E N 3.652 123.828 120.200 -0.041 0.000 2.498 358 E HA -0.009 4.363 4.350 0.037 0.000 0.252 358 E C -1.385 175.186 176.600 -0.049 0.000 1.025 358 E CA -1.073 55.303 56.400 -0.041 0.000 0.938 358 E CB 0.733 30.430 29.700 -0.005 0.000 0.947 358 E HN 0.322 nan 8.360 nan 0.000 0.478 359 P HA -0.207 nan 4.420 nan 0.000 0.222 359 P C 0.445 177.709 177.300 -0.061 0.000 1.142 359 P CA 1.227 64.265 63.100 -0.103 0.000 0.788 359 P CB 0.182 31.792 31.700 -0.150 0.000 0.767 360 H N 0.168 119.228 119.070 -0.017 0.000 2.276 360 H HA -0.014 4.564 4.556 0.037 0.000 0.307 360 H C 2.215 177.538 175.328 -0.009 0.000 1.061 360 H CA 1.374 57.416 56.048 -0.010 0.000 1.336 360 H CB -0.709 29.049 29.762 -0.006 0.000 1.396 360 H HN -0.020 nan 8.280 nan 0.000 0.503 361 R N 1.330 121.912 120.500 0.136 0.000 2.139 361 R HA -0.112 4.250 4.340 0.037 0.000 0.243 361 R C 2.040 178.359 176.300 0.031 0.000 1.145 361 R CA 0.952 57.090 56.100 0.062 0.000 0.976 361 R CB -0.820 29.502 30.300 0.037 0.000 0.866 361 R HN 0.237 nan 8.270 nan 0.000 0.449 362 I N 0.303 120.882 120.570 0.015 0.000 2.133 362 I HA -0.177 4.015 4.170 0.037 0.000 0.238 362 I C 2.188 178.306 176.117 0.000 0.000 1.074 362 I CA 1.328 62.620 61.300 -0.014 0.000 1.342 362 I CB -1.399 36.576 38.000 -0.041 0.000 1.053 362 I HN 0.260 nan 8.210 nan 0.000 0.404 363 Q N 1.137 120.949 119.800 0.019 0.000 2.135 363 Q HA -0.251 4.111 4.340 0.037 0.000 0.204 363 Q C 2.201 178.227 176.000 0.043 0.000 0.981 363 Q CA 1.752 57.572 55.803 0.028 0.000 0.856 363 Q CB -0.439 28.327 28.738 0.047 0.000 0.902 363 Q HN 0.467 nan 8.270 nan 0.000 0.425 364 Q N -0.646 119.188 119.800 0.056 0.000 2.096 364 Q HA -0.167 4.196 4.340 0.037 0.000 0.204 364 Q C 1.971 178.022 176.000 0.085 0.000 0.982 364 Q CA 1.741 57.584 55.803 0.066 0.000 0.850 364 Q CB -0.138 28.635 28.738 0.058 0.000 0.901 364 Q HN 0.527 nan 8.270 nan 0.000 0.422 365 I N 0.062 120.662 120.570 0.049 0.000 2.202 365 I HA -0.269 3.923 4.170 0.037 0.000 0.242 365 I C 1.824 177.982 176.117 0.068 0.000 1.091 365 I CA 0.656 61.978 61.300 0.037 0.000 1.368 365 I CB -0.151 37.835 38.000 -0.024 0.000 1.058 365 I HN 0.223 nan 8.210 nan 0.000 0.410 366 L N 0.959 122.200 121.223 0.030 0.000 2.353 366 L HA -0.184 4.178 4.340 0.037 0.000 0.220 366 L C 1.966 178.863 176.870 0.045 0.000 1.133 366 L CA 1.362 56.214 54.840 0.020 0.000 0.798 366 L CB -0.900 41.152 42.059 -0.011 0.000 0.922 366 L HN 0.301 nan 8.230 nan 0.000 0.445 367 N N -1.770 116.972 118.700 0.070 0.000 2.333 367 N HA -0.141 4.621 4.740 0.037 0.000 0.183 367 N C 1.836 177.398 175.510 0.086 0.000 1.030 367 N CA 0.798 53.884 53.050 0.060 0.000 0.867 367 N CB -0.524 37.995 38.487 0.053 0.000 1.027 367 N HN 0.296 nan 8.380 nan 0.000 0.435 368 Y N 2.210 122.511 120.300 0.001 0.000 2.132 368 Y HA -0.241 4.331 4.550 0.037 0.000 0.280 368 Y C 2.124 178.024 175.900 -0.000 0.000 1.193 368 Y CA 1.630 59.734 58.100 0.006 0.000 1.157 368 Y CB -0.216 38.251 38.460 0.011 0.000 0.966 368 Y HN -0.012 nan 8.280 nan 0.000 0.511 369 I N 0.625 121.362 120.570 0.278 0.000 2.094 369 I HA -0.346 3.846 4.170 0.037 0.000 0.234 369 I C 2.480 178.629 176.117 0.053 0.000 1.063 369 I CA 2.027 63.428 61.300 0.169 0.000 1.328 369 I CB -0.666 37.394 38.000 0.100 0.000 1.058 369 I HN 0.210 nan 8.210 nan 0.000 0.400 370 K N 1.671 122.090 120.400 0.031 0.000 2.173 370 K HA -0.159 4.184 4.320 0.037 0.000 0.207 370 K C 1.999 178.587 176.600 -0.020 0.000 1.046 370 K CA 1.816 58.105 56.287 0.004 0.000 0.929 370 K CB -1.002 31.501 32.500 0.005 0.000 0.720 370 K HN 0.375 nan 8.250 nan 0.000 0.453 371 G N 1.042 109.822 108.800 -0.033 0.000 2.418 371 G HA2 -0.258 3.725 3.960 0.037 0.000 0.217 371 G HA3 -0.258 3.725 3.960 0.037 0.000 0.217 371 G C 1.152 176.005 174.900 -0.078 0.000 1.158 371 G CA 1.050 46.113 45.100 -0.061 0.000 0.771 371 G HN 0.518 nan 8.290 nan 0.000 0.545 372 N N -0.001 118.600 118.700 -0.164 0.000 2.270 372 N HA 0.056 4.818 4.740 0.037 0.000 0.181 372 N C 1.966 177.309 175.510 -0.278 0.000 1.016 372 N CA 0.146 52.980 53.050 -0.360 0.000 0.870 372 N CB -0.091 38.334 38.487 -0.104 0.000 0.979 372 N HN 0.208 nan 8.380 nan 0.000 0.431 373 L N 0.794 121.952 121.223 -0.109 0.000 2.551 373 L HA -0.053 4.309 4.340 0.037 0.000 0.228 373 L C 2.189 179.022 176.870 -0.063 0.000 1.153 373 L CA 0.464 55.254 54.840 -0.084 0.000 0.851 373 L CB -0.015 42.021 42.059 -0.037 0.000 0.959 373 L HN 0.065 nan 8.230 nan 0.000 0.451 374 K N -0.119 120.261 120.400 -0.034 0.000 2.062 374 K HA -0.141 4.201 4.320 0.037 0.000 0.205 374 K C 1.966 178.525 176.600 -0.069 0.000 1.051 374 K CA 1.434 57.696 56.287 -0.042 0.000 0.941 374 K CB -0.075 32.390 32.500 -0.058 0.000 0.719 374 K HN 0.236 nan 8.250 nan 0.000 0.440 375 H N -0.816 118.071 119.070 -0.305 0.000 2.422 375 H HA -0.013 4.565 4.556 0.036 0.000 0.298 375 H C 0.507 175.744 175.328 -0.152 0.000 1.098 375 H CA 0.993 56.867 56.048 -0.291 0.000 1.315 375 H CB -0.310 29.081 29.762 -0.618 0.000 1.382 375 H HN -0.062 nan 8.280 nan 0.000 0.523 376 V N 0.000 119.892 119.914 -0.036 0.000 2.409 376 V HA 0.000 4.142 4.120 0.037 0.000 0.244 376 V CA 0.000 62.284 62.300 -0.026 0.000 1.235 376 V CB 0.000 31.702 31.823 -0.202 0.000 1.184 376 V HN 0.000 nan 8.190 nan 0.000 0.556